REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3blw_1_O DATA FIRST_RESID 15 DATA SEQUENCE GGRFTVTLIP GDGVGKEITD SVRTIFEAEN IPIDWETINI XXXXXKEGVY DATA SEQUENCE EAVESLKRNK IGLKGLWHTP ADQTGHGSLN VALRKQLDIY ANVALFKSLK DATA SEQUENCE GVKTRIPDID LIVIRENTEG EFSGLEHESV PGVVESLKVM TRPKTERIAR DATA SEQUENCE FAFDFAKKYN RKSVTAVHKA NIMKLGDGLF RNIITEIGQK EYPDIDVSSI DATA SEQUENCE IVDNASMQAV AKPHQFDVLV TPSMYGTILG NIGAALIGGP GLVAGANFGR DATA SEQUENCE DYAVFEPGSR HVGLDIKGQN VANPTAMILS STLMLNHLGL NEYATRISKA DATA SEQUENCE VHETIAEGKH TTRDIGGSSS TTDFTNEIIN KLSTM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 15 G C 0.000 174.825 174.900 -0.125 0.000 0.946 15 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 16 G N 0.427 109.116 108.800 -0.184 0.000 2.184 16 G HA2 -0.277 3.685 3.960 0.004 0.000 0.264 16 G HA3 -0.277 3.685 3.960 0.004 0.000 0.264 16 G C 0.436 175.162 174.900 -0.291 0.000 0.975 16 G CA 0.488 45.455 45.100 -0.222 0.000 0.642 16 G HN 0.784 nan 8.290 nan 0.000 0.536 17 R N -0.152 120.184 120.500 -0.272 0.000 2.337 17 R HA 0.524 4.866 4.340 0.004 0.000 0.319 17 R C -0.460 175.704 176.300 -0.226 0.000 0.954 17 R CA -0.706 55.267 56.100 -0.212 0.000 0.840 17 R CB 0.692 30.921 30.300 -0.118 0.000 1.164 17 R HN 0.109 nan 8.270 nan 0.000 0.472 18 F N 0.846 120.743 119.950 -0.088 0.000 2.459 18 F HA 0.095 4.624 4.527 0.004 0.000 0.346 18 F C 1.249 176.996 175.800 -0.088 0.000 1.128 18 F CA 0.489 58.448 58.000 -0.069 0.000 1.268 18 F CB 0.923 39.880 39.000 -0.071 0.000 1.161 18 F HN 0.230 nan 8.300 nan 0.000 0.583 19 T N 3.063 117.707 114.554 0.150 0.000 2.893 19 T HA 0.445 4.797 4.350 0.004 0.000 0.324 19 T C -0.374 174.392 174.700 0.109 0.000 1.082 19 T CA -0.473 61.673 62.100 0.077 0.000 0.983 19 T CB 0.523 69.427 68.868 0.061 0.000 1.005 19 T HN 0.219 nan 8.240 nan 0.000 0.475 20 V N 3.417 123.380 119.914 0.083 0.000 2.617 20 V HA 0.390 4.512 4.120 0.004 0.000 0.298 20 V C 0.806 177.042 176.094 0.236 0.000 1.048 20 V CA -0.614 61.779 62.300 0.156 0.000 0.964 20 V CB 1.868 33.781 31.823 0.149 0.000 1.004 20 V HN 0.797 nan 8.190 nan 0.000 0.466 21 T N 5.240 119.912 114.554 0.196 0.000 2.869 21 T HA 0.461 4.813 4.350 0.004 0.000 0.295 21 T C -0.540 174.255 174.700 0.158 0.000 0.987 21 T CA -0.009 62.183 62.100 0.154 0.000 1.109 21 T CB 0.746 69.657 68.868 0.072 0.000 0.932 21 T HN 0.344 nan 8.240 nan 0.000 0.518 22 L N 4.909 126.191 121.223 0.099 0.000 2.343 22 L HA 0.597 4.939 4.340 0.004 0.000 0.278 22 L C -1.114 175.688 176.870 -0.112 0.000 0.996 22 L CA -0.323 54.481 54.840 -0.060 0.000 0.831 22 L CB 0.929 42.882 42.059 -0.176 0.000 1.232 22 L HN 0.635 nan 8.230 nan 0.000 0.413 23 I N 7.959 128.417 120.570 -0.186 0.000 2.502 23 I HA 0.297 4.469 4.170 0.004 0.000 0.276 23 I C -1.712 174.209 176.117 -0.326 0.000 1.057 23 I CA -1.548 59.611 61.300 -0.234 0.000 1.163 23 I CB 1.544 39.347 38.000 -0.328 0.000 1.288 23 I HN 0.475 nan 8.210 nan 0.000 0.479 24 P HA -0.069 nan 4.420 nan 0.000 0.214 24 P C 0.908 178.039 177.300 -0.281 0.000 1.163 24 P CA 1.265 64.218 63.100 -0.244 0.000 0.883 24 P CB 0.223 31.823 31.700 -0.166 0.000 0.788 25 G N -0.638 107.999 108.800 -0.272 0.000 2.693 25 G HA2 -0.151 3.811 3.960 0.004 0.000 0.226 25 G HA3 -0.151 3.811 3.960 0.004 0.000 0.226 25 G C -0.981 173.873 174.900 -0.077 0.000 1.354 25 G CA -0.293 44.606 45.100 -0.335 0.000 0.873 25 G HN 0.150 nan 8.290 nan 0.000 0.562 26 D N 0.870 121.288 120.400 0.031 0.000 2.387 26 D HA 0.572 5.214 4.640 0.004 0.000 0.251 26 D C 1.308 177.627 176.300 0.031 0.000 1.141 26 D CA 1.382 55.436 54.000 0.091 0.000 0.987 26 D CB 0.571 41.494 40.800 0.204 0.000 1.116 26 D HN 1.862 nan 8.370 nan 0.000 0.491 27 G N -0.420 108.394 108.800 0.023 0.000 2.564 27 G HA2 -0.290 3.672 3.960 0.004 0.000 0.273 27 G HA3 -0.290 3.672 3.960 0.004 0.000 0.273 27 G C 1.080 175.970 174.900 -0.016 0.000 1.242 27 G CA 0.611 45.714 45.100 0.005 0.000 0.951 27 G HN 0.930 nan 8.290 nan 0.000 0.564 28 V N 0.017 119.920 119.914 -0.018 0.000 3.330 28 V HA 0.246 4.368 4.120 0.004 0.000 0.273 28 V C 2.623 178.685 176.094 -0.053 0.000 1.179 28 V CA 2.214 64.495 62.300 -0.032 0.000 1.174 28 V CB -1.310 30.496 31.823 -0.028 0.000 0.794 28 V HN 2.106 nan 8.190 nan 0.000 0.527 29 G N 1.361 110.123 108.800 -0.063 0.000 2.586 29 G HA2 -0.440 3.522 3.960 0.004 0.000 0.218 29 G HA3 -0.440 3.522 3.960 0.004 0.000 0.218 29 G C 1.427 176.257 174.900 -0.116 0.000 1.216 29 G CA 1.431 46.468 45.100 -0.105 0.000 0.786 29 G HN 0.631 nan 8.290 nan 0.000 0.583 30 K N 1.214 121.558 120.400 -0.093 0.000 2.113 30 K HA -0.136 4.186 4.320 0.004 0.000 0.208 30 K C 2.381 178.924 176.600 -0.095 0.000 1.047 30 K CA 2.162 58.393 56.287 -0.094 0.000 0.928 30 K CB -0.391 32.073 32.500 -0.061 0.000 0.716 30 K HN 0.590 nan 8.250 nan 0.000 0.446 31 E N -0.100 120.056 120.200 -0.074 0.000 2.051 31 E HA -0.092 4.260 4.350 0.004 0.000 0.189 31 E C 2.209 178.764 176.600 -0.075 0.000 0.979 31 E CA 1.127 57.490 56.400 -0.062 0.000 0.803 31 E CB -0.261 29.415 29.700 -0.040 0.000 0.761 31 E HN 0.305 nan 8.360 nan 0.000 0.451 32 I N 1.863 122.384 120.570 -0.081 0.000 2.454 32 I HA -0.221 3.951 4.170 0.004 0.000 0.254 32 I C 1.829 177.864 176.117 -0.137 0.000 1.156 32 I CA 1.173 62.422 61.300 -0.085 0.000 1.433 32 I CB -0.078 37.876 38.000 -0.077 0.000 1.082 32 I HN 0.186 nan 8.210 nan 0.000 0.432 33 T N -0.861 113.582 114.554 -0.184 0.000 2.809 33 T HA -0.126 4.226 4.350 0.004 0.000 0.260 33 T C 1.506 176.027 174.700 -0.297 0.000 1.039 33 T CA 1.073 63.003 62.100 -0.284 0.000 1.141 33 T CB -0.428 68.246 68.868 -0.322 0.000 0.869 33 T HN 0.246 nan 8.240 nan 0.000 0.437 34 D N 1.477 121.749 120.400 -0.214 0.000 2.133 34 D HA -0.150 4.492 4.640 0.004 0.000 0.192 34 D C 2.349 178.576 176.300 -0.123 0.000 1.001 34 D CA 1.621 55.523 54.000 -0.163 0.000 0.844 34 D CB -0.726 40.014 40.800 -0.100 0.000 0.944 34 D HN 0.401 nan 8.370 nan 0.000 0.447 35 S N -0.051 115.593 115.700 -0.094 0.000 2.372 35 S HA -0.208 4.264 4.470 0.004 0.000 0.227 35 S C 2.156 176.712 174.600 -0.074 0.000 1.044 35 S CA 1.874 60.044 58.200 -0.051 0.000 1.050 35 S CB -0.471 62.721 63.200 -0.014 0.000 0.901 35 S HN 0.118 nan 8.310 nan 0.000 0.447 36 V N 2.677 122.491 119.914 -0.167 0.000 2.295 36 V HA -0.145 3.977 4.120 0.004 0.000 0.246 36 V C 2.856 178.812 176.094 -0.229 0.000 1.049 36 V CA 2.103 64.244 62.300 -0.265 0.000 1.024 36 V CB -0.865 30.681 31.823 -0.462 0.000 0.648 36 V HN 0.472 nan 8.190 nan 0.000 0.447 37 R N 0.075 120.435 120.500 -0.235 0.000 2.112 37 R HA -0.208 4.134 4.340 0.004 0.000 0.242 37 R C 2.373 178.770 176.300 0.162 0.000 1.137 37 R CA 2.246 58.352 56.100 0.010 0.000 0.944 37 R CB -1.231 29.016 30.300 -0.088 0.000 0.857 37 R HN 0.525 nan 8.270 nan 0.000 0.435 38 T N 1.767 116.362 114.554 0.069 0.000 2.684 38 T HA -0.115 4.237 4.350 0.004 0.000 0.267 38 T C 1.973 176.748 174.700 0.125 0.000 1.036 38 T CA 1.463 63.614 62.100 0.084 0.000 1.148 38 T CB -0.225 68.664 68.868 0.036 0.000 0.863 38 T HN 0.215 nan 8.240 nan 0.000 0.436 39 I N -0.155 120.495 120.570 0.134 0.000 2.454 39 I HA -0.107 4.066 4.170 0.004 0.000 0.254 39 I C 1.996 178.303 176.117 0.318 0.000 1.156 39 I CA 1.074 62.482 61.300 0.180 0.000 1.433 39 I CB -0.389 37.712 38.000 0.169 0.000 1.082 39 I HN 0.133 nan 8.210 nan 0.000 0.432 40 F N 1.727 121.728 119.950 0.085 0.000 2.149 40 F HA -0.135 4.394 4.527 0.003 0.000 0.294 40 F C 2.631 178.452 175.800 0.035 0.000 1.095 40 F CA 1.511 59.556 58.000 0.075 0.000 1.276 40 F CB -0.638 38.483 39.000 0.202 0.000 1.023 40 F HN 0.188 nan 8.300 nan 0.000 0.480 41 E N -0.154 120.198 120.200 0.252 0.000 2.208 41 E HA -0.038 4.314 4.350 0.004 0.000 0.193 41 E C 1.988 178.640 176.600 0.087 0.000 0.988 41 E CA 0.979 57.457 56.400 0.131 0.000 0.828 41 E CB -0.474 29.307 29.700 0.135 0.000 0.763 41 E HN 0.189 nan 8.360 nan 0.000 0.478 42 A N 0.953 123.833 122.820 0.099 0.000 2.119 42 A HA -0.101 4.221 4.320 0.004 0.000 0.217 42 A C 1.902 179.525 177.584 0.066 0.000 1.153 42 A CA 1.317 53.396 52.037 0.071 0.000 0.692 42 A CB -0.220 18.819 19.000 0.065 0.000 0.799 42 A HN 0.239 nan 8.150 nan 0.000 0.458 43 E N -0.690 119.553 120.200 0.072 0.000 2.498 43 E HA 0.092 4.444 4.350 0.004 0.000 0.203 43 E C 0.144 176.796 176.600 0.086 0.000 1.013 43 E CA -0.088 56.366 56.400 0.089 0.000 0.927 43 E CB -0.347 29.412 29.700 0.099 0.000 1.012 43 E HN 0.382 nan 8.360 nan 0.000 0.482 44 N N 0.748 119.463 118.700 0.024 0.000 2.699 44 N HA -0.212 4.530 4.740 0.004 0.000 0.256 44 N C -1.111 174.331 175.510 -0.114 0.000 0.993 44 N CA 0.536 53.579 53.050 -0.012 0.000 0.759 44 N CB -1.090 37.413 38.487 0.028 0.000 0.906 44 N HN 0.322 nan 8.380 nan 0.000 0.541 45 I N 1.039 121.398 120.570 -0.352 0.000 2.471 45 I HA 0.112 4.284 4.170 0.004 0.000 0.286 45 I C -1.052 174.808 176.117 -0.428 0.000 1.079 45 I CA -1.613 59.240 61.300 -0.746 0.000 1.398 45 I CB 0.868 38.124 38.000 -1.241 0.000 1.403 45 I HN 0.118 nan 8.210 nan 0.000 0.530 46 P HA 0.028 nan 4.420 nan 0.000 0.286 46 P C -0.363 176.858 177.300 -0.132 0.000 1.577 46 P CA 0.500 63.508 63.100 -0.154 0.000 0.805 46 P CB -0.261 31.398 31.700 -0.070 0.000 1.706 47 I N -0.191 120.234 120.570 -0.241 0.000 2.530 47 I HA 0.472 4.644 4.170 0.004 0.000 0.297 47 I C -1.409 174.453 176.117 -0.426 0.000 1.011 47 I CA -0.919 60.219 61.300 -0.270 0.000 1.107 47 I CB 2.660 40.462 38.000 -0.329 0.000 1.285 47 I HN -0.269 nan 8.210 nan 0.000 0.436 48 D N 6.855 127.057 120.400 -0.329 0.000 2.308 48 D HA 0.306 4.948 4.640 0.004 0.000 0.242 48 D C -1.161 174.990 176.300 -0.249 0.000 1.059 48 D CA 0.318 54.150 54.000 -0.281 0.000 0.830 48 D CB 0.873 41.616 40.800 -0.097 0.000 1.161 48 D HN 0.432 nan 8.370 nan 0.000 0.494 49 W N 1.288 122.621 121.300 0.054 0.000 2.304 49 W HA 0.203 4.865 4.660 0.003 0.000 0.313 49 W C 1.031 177.565 176.519 0.025 0.000 1.323 49 W CA -0.747 56.618 57.345 0.033 0.000 1.223 49 W CB 0.587 30.052 29.460 0.008 0.000 1.237 49 W HN 0.259 nan 8.180 nan 0.000 0.535 50 E N 2.802 123.152 120.200 0.250 0.000 2.081 50 E HA 0.172 4.524 4.350 0.004 0.000 0.281 50 E C -0.532 176.156 176.600 0.147 0.000 0.986 50 E CA -0.284 56.210 56.400 0.157 0.000 0.796 50 E CB 0.920 30.682 29.700 0.104 0.000 1.085 50 E HN 0.323 nan 8.360 nan 0.000 0.398 51 T N 5.565 120.186 114.554 0.112 0.000 2.797 51 T HA 0.514 4.866 4.350 0.004 0.000 0.279 51 T C -0.164 174.560 174.700 0.040 0.000 0.991 51 T CA -0.854 61.281 62.100 0.058 0.000 0.979 51 T CB 0.527 69.409 68.868 0.024 0.000 0.943 51 T HN 0.517 nan 8.240 nan 0.000 0.444 52 I N 2.234 122.823 120.570 0.031 0.000 2.646 52 I HA 0.706 4.878 4.170 0.004 0.000 0.299 52 I C -1.071 175.088 176.117 0.071 0.000 1.036 52 I CA -0.985 60.346 61.300 0.053 0.000 1.074 52 I CB 2.379 40.419 38.000 0.066 0.000 1.258 52 I HN 0.514 nan 8.210 nan 0.000 0.430 53 N N 3.825 122.574 118.700 0.081 0.000 2.357 53 N HA 0.716 5.458 4.740 0.004 0.000 0.284 53 N C -1.086 174.481 175.510 0.095 0.000 1.236 53 N CA -0.232 52.880 53.050 0.103 0.000 0.774 53 N CB 2.864 41.389 38.487 0.063 0.000 1.534 53 N HN 0.683 nan 8.380 nan 0.000 0.478 61 E N 0.158 120.252 120.200 -0.176 0.000 2.630 61 E HA 0.159 4.512 4.350 0.004 0.000 0.218 61 E C 0.874 177.423 176.600 -0.085 0.000 0.977 61 E CA 0.304 56.615 56.400 -0.149 0.000 1.038 61 E CB 1.497 31.133 29.700 -0.106 0.000 1.051 61 E HN 0.368 nan 8.360 nan 0.000 0.487 62 G N 1.694 110.447 108.800 -0.078 0.000 2.882 62 G HA2 -0.126 3.837 3.960 0.004 0.000 0.206 62 G HA3 -0.126 3.837 3.960 0.004 0.000 0.206 62 G C 1.440 176.330 174.900 -0.016 0.000 1.155 62 G CA 0.125 45.233 45.100 0.014 0.000 0.800 62 G HN 0.213 nan 8.290 nan 0.000 0.524 63 V N 0.092 119.921 119.914 -0.142 0.000 2.828 63 V HA -0.232 3.891 4.120 0.004 0.000 0.260 63 V C 2.006 178.085 176.094 -0.025 0.000 1.101 63 V CA 1.967 64.155 62.300 -0.188 0.000 1.123 63 V CB -0.612 31.014 31.823 -0.327 0.000 0.704 63 V HN 0.612 nan 8.190 nan 0.000 0.493 64 Y N 1.380 121.624 120.300 -0.092 0.000 2.097 64 Y HA -0.221 4.331 4.550 0.003 0.000 0.282 64 Y C 2.476 178.358 175.900 -0.029 0.000 1.152 64 Y CA 2.455 60.523 58.100 -0.053 0.000 1.136 64 Y CB -0.155 38.275 38.460 -0.050 0.000 0.975 64 Y HN 0.386 nan 8.280 nan 0.000 0.498 65 E N 0.142 120.298 120.200 -0.073 0.000 2.204 65 E HA -0.158 4.194 4.350 0.004 0.000 0.194 65 E C 2.279 178.807 176.600 -0.119 0.000 0.989 65 E CA 0.649 56.952 56.400 -0.161 0.000 0.824 65 E CB -0.195 29.517 29.700 0.021 0.000 0.756 65 E HN 0.641 nan 8.360 nan 0.000 0.477 66 A N 1.031 123.832 122.820 -0.032 0.000 1.873 66 A HA -0.116 4.206 4.320 0.004 0.000 0.215 66 A C 2.512 180.057 177.584 -0.064 0.000 1.186 66 A CA 0.945 52.998 52.037 0.027 0.000 0.616 66 A CB -0.649 18.475 19.000 0.206 0.000 0.823 66 A HN 0.093 nan 8.150 nan 0.000 0.442 67 V N -0.017 119.829 119.914 -0.113 0.000 2.255 67 V HA -0.259 3.863 4.120 0.004 0.000 0.247 67 V C 2.652 178.596 176.094 -0.249 0.000 1.051 67 V CA 2.538 64.733 62.300 -0.176 0.000 1.018 67 V CB -0.720 31.014 31.823 -0.149 0.000 0.641 67 V HN 0.627 nan 8.190 nan 0.000 0.445 68 E N 0.008 120.002 120.200 -0.343 0.000 2.085 68 E HA -0.193 4.159 4.350 0.004 0.000 0.194 68 E C 2.481 178.963 176.600 -0.197 0.000 0.994 68 E CA 1.640 57.838 56.400 -0.335 0.000 0.801 68 E CB -0.534 28.834 29.700 -0.553 0.000 0.743 68 E HN 0.536 nan 8.360 nan 0.000 0.453 69 S N -0.565 115.040 115.700 -0.158 0.000 2.343 69 S HA -0.137 4.335 4.470 0.004 0.000 0.219 69 S C 2.013 176.568 174.600 -0.075 0.000 1.033 69 S CA 1.311 59.463 58.200 -0.080 0.000 1.014 69 S CB -0.447 62.730 63.200 -0.039 0.000 0.915 69 S HN 0.340 nan 8.310 nan 0.000 0.435 70 L N 0.757 121.910 121.223 -0.117 0.000 2.127 70 L HA -0.111 4.231 4.340 0.004 0.000 0.211 70 L C 2.695 179.424 176.870 -0.234 0.000 1.089 70 L CA 1.451 56.201 54.840 -0.151 0.000 0.757 70 L CB -0.334 41.595 42.059 -0.216 0.000 0.899 70 L HN 0.337 nan 8.230 nan 0.000 0.434 71 K N -0.600 119.627 120.400 -0.288 0.000 2.148 71 K HA -0.127 4.195 4.320 0.004 0.000 0.204 71 K C 2.198 178.818 176.600 0.033 0.000 1.050 71 K CA 1.025 57.191 56.287 -0.201 0.000 0.942 71 K CB 0.064 32.473 32.500 -0.152 0.000 0.724 71 K HN 0.292 nan 8.250 nan 0.000 0.446 72 R N 0.289 120.792 120.500 0.006 0.000 2.055 72 R HA -0.002 4.340 4.340 0.004 0.000 0.228 72 R C 1.739 178.091 176.300 0.086 0.000 1.143 72 R CA 1.337 57.467 56.100 0.049 0.000 0.945 72 R CB -0.298 30.018 30.300 0.026 0.000 0.841 72 R HN 0.180 nan 8.270 nan 0.000 0.429 73 N N 0.381 119.128 118.700 0.078 0.000 2.416 73 N HA -0.047 4.696 4.740 0.004 0.000 0.177 73 N C 0.409 176.018 175.510 0.165 0.000 1.036 73 N CA 0.486 53.605 53.050 0.115 0.000 0.901 73 N CB 0.217 38.766 38.487 0.104 0.000 0.976 73 N HN 0.094 nan 8.380 nan 0.000 0.444 74 K N -0.672 119.841 120.400 0.189 0.000 3.495 74 K HA -0.186 4.136 4.320 0.004 0.000 0.288 74 K C 0.130 176.885 176.600 0.258 0.000 0.908 74 K CA 1.122 57.597 56.287 0.314 0.000 1.231 74 K CB -1.307 31.372 32.500 0.298 0.000 1.399 74 K HN 0.286 nan 8.250 nan 0.000 0.465 75 I N 0.231 120.919 120.570 0.198 0.000 2.689 75 I HA 0.593 4.765 4.170 0.004 0.000 0.299 75 I C 0.479 176.693 176.117 0.162 0.000 1.059 75 I CA -0.580 60.840 61.300 0.199 0.000 1.055 75 I CB 2.358 40.502 38.000 0.240 0.000 1.243 75 I HN 0.190 nan 8.210 nan 0.000 0.425 76 G N 5.165 114.065 108.800 0.166 0.000 2.690 76 G HA2 0.646 4.608 3.960 0.004 0.000 0.291 76 G HA3 0.646 4.608 3.960 0.004 0.000 0.291 76 G C -2.045 172.955 174.900 0.167 0.000 1.403 76 G CA -0.402 44.776 45.100 0.129 0.000 0.864 76 G HN 0.389 nan 8.290 nan 0.000 0.480 77 L N 1.074 122.350 121.223 0.089 0.000 2.439 77 L HA 0.711 5.053 4.340 0.004 0.000 0.270 77 L C -0.934 175.863 176.870 -0.122 0.000 0.972 77 L CA -0.707 54.145 54.840 0.021 0.000 0.836 77 L CB 1.678 43.742 42.059 0.009 0.000 1.255 77 L HN 0.932 nan 8.230 nan 0.000 0.404 78 K N 2.696 123.002 120.400 -0.158 0.000 2.512 78 K HA 0.797 5.119 4.320 0.004 0.000 0.263 78 K C -0.477 175.964 176.600 -0.265 0.000 0.966 78 K CA -0.732 55.397 56.287 -0.264 0.000 0.851 78 K CB 2.134 34.427 32.500 -0.345 0.000 1.395 78 K HN 0.476 nan 8.250 nan 0.000 0.440 79 G N 1.018 109.624 108.800 -0.324 0.000 2.574 79 G HA2 0.412 4.374 3.960 0.004 0.000 0.248 79 G HA3 0.412 4.374 3.960 0.004 0.000 0.248 79 G C -0.881 173.830 174.900 -0.315 0.000 1.422 79 G CA -0.888 44.051 45.100 -0.267 0.000 1.051 79 G HN 0.290 nan 8.290 nan 0.000 0.560 80 L N -0.226 120.861 121.223 -0.227 0.000 2.331 80 L HA 0.447 4.789 4.340 0.004 0.000 0.275 80 L C -0.411 176.385 176.870 -0.123 0.000 1.022 80 L CA -0.782 53.960 54.840 -0.162 0.000 0.812 80 L CB 1.554 43.585 42.059 -0.048 0.000 1.257 80 L HN 0.500 nan 8.230 nan 0.000 0.435 81 W N 0.805 122.106 121.300 0.003 0.000 2.213 81 W HA 0.231 4.893 4.660 0.003 0.000 0.356 81 W C 0.235 176.800 176.519 0.077 0.000 1.273 81 W CA -0.327 57.037 57.345 0.033 0.000 1.391 81 W CB 0.692 30.157 29.460 0.009 0.000 1.187 81 W HN 0.534 nan 8.180 nan 0.000 0.649 82 H N -0.253 118.995 119.070 0.296 0.000 2.481 82 H HA 0.397 4.955 4.556 0.004 0.000 0.339 82 H C -0.811 174.622 175.328 0.175 0.000 1.131 82 H CA 0.393 56.546 56.048 0.175 0.000 1.301 82 H CB 1.066 30.907 29.762 0.131 0.000 1.476 82 H HN 0.057 nan 8.280 nan 0.000 0.529 83 T N 6.755 120.898 114.554 -0.685 0.000 2.841 83 T HA 0.305 4.657 4.350 0.004 0.000 0.285 83 T C -2.560 171.760 174.700 -0.633 0.000 0.991 83 T CA -1.324 60.506 62.100 -0.450 0.000 0.966 83 T CB 1.366 70.094 68.868 -0.232 0.000 0.962 83 T HN 0.534 nan 8.240 nan 0.000 0.438 84 P HA 0.391 nan 4.420 nan 0.000 0.270 84 P C 0.091 177.270 177.300 -0.202 0.000 1.223 84 P CA -0.431 62.514 63.100 -0.259 0.000 0.785 84 P CB 0.562 32.061 31.700 -0.335 0.000 0.923 85 A N 0.826 123.576 122.820 -0.117 0.000 2.324 85 A HA 0.083 4.405 4.320 0.004 0.000 0.220 85 A C 0.649 178.185 177.584 -0.080 0.000 1.209 85 A CA -0.061 51.919 52.037 -0.095 0.000 0.918 85 A CB -0.463 18.501 19.000 -0.059 0.000 0.959 85 A HN 0.658 nan 8.150 nan 0.000 0.507 86 D N -0.654 119.699 120.400 -0.078 0.000 2.371 86 D HA 0.021 4.663 4.640 0.004 0.000 0.242 86 D C 0.095 176.350 176.300 -0.075 0.000 1.218 86 D CA -0.305 53.657 54.000 -0.065 0.000 0.945 86 D CB 0.675 41.442 40.800 -0.054 0.000 1.137 86 D HN 0.036 nan 8.370 nan 0.000 0.464 87 Q N -0.190 119.575 119.800 -0.057 0.000 2.123 87 Q HA -0.056 4.286 4.340 0.004 0.000 0.199 87 Q C 1.698 177.665 176.000 -0.055 0.000 0.966 87 Q CA 1.386 57.157 55.803 -0.053 0.000 0.845 87 Q CB -0.400 28.315 28.738 -0.039 0.000 0.907 87 Q HN 0.730 nan 8.270 nan 0.000 0.439 88 T N -1.476 113.046 114.554 -0.054 0.000 3.206 88 T HA 0.367 4.719 4.350 0.004 0.000 0.253 88 T C 0.796 175.454 174.700 -0.069 0.000 1.042 88 T CA 0.035 62.106 62.100 -0.048 0.000 0.931 88 T CB 0.029 68.878 68.868 -0.033 0.000 1.029 88 T HN 0.136 nan 8.240 nan 0.000 0.564 89 G N 1.372 110.103 108.800 -0.115 0.000 2.606 89 G HA2 0.335 4.298 3.960 0.004 0.000 0.252 89 G HA3 0.335 4.298 3.960 0.004 0.000 0.252 89 G C 0.594 175.375 174.900 -0.198 0.000 1.206 89 G CA -0.509 44.457 45.100 -0.223 0.000 0.861 89 G HN 0.656 nan 8.290 nan 0.000 0.561 90 H N -1.093 117.938 119.070 -0.065 0.000 2.482 90 H HA 0.398 4.956 4.556 0.003 0.000 0.286 90 H C 1.204 176.477 175.328 -0.092 0.000 1.017 90 H CA -0.046 55.955 56.048 -0.078 0.000 1.322 90 H CB -0.235 29.473 29.762 -0.090 0.000 1.426 90 H HN 1.218 nan 8.280 nan 0.000 0.546 91 G N -0.410 108.415 108.800 0.042 0.000 2.697 91 G HA2 -0.206 3.757 3.960 0.004 0.000 0.686 91 G HA3 -0.206 3.757 3.960 0.004 0.000 0.686 91 G C 0.733 175.674 174.900 0.067 0.000 1.179 91 G CA 0.144 45.250 45.100 0.011 0.000 0.765 91 G HN 0.507 nan 8.290 nan 0.000 0.649 92 S N 0.812 116.491 115.700 -0.036 0.000 2.426 92 S HA -0.299 4.173 4.470 0.004 0.000 0.259 92 S C 2.591 177.194 174.600 0.005 0.000 1.096 92 S CA 4.101 62.284 58.200 -0.027 0.000 1.219 92 S CB -0.601 62.554 63.200 -0.074 0.000 1.124 92 S HN 2.662 nan 8.310 nan 0.000 0.436 93 L N -0.842 120.356 121.223 -0.042 0.000 4.914 93 L HA -0.244 4.098 4.340 0.004 0.000 0.443 93 L C 0.717 177.616 176.870 0.047 0.000 1.095 93 L CA 2.149 56.913 54.840 -0.126 0.000 0.975 93 L CB -2.774 39.050 42.059 -0.391 0.000 1.914 93 L HN 0.352 nan 8.230 nan 0.000 0.837 94 N N 0.688 119.503 118.700 0.192 0.000 2.220 94 N HA 0.054 4.796 4.740 0.004 0.000 0.182 94 N C 1.954 177.560 175.510 0.160 0.000 1.023 94 N CA 2.060 55.283 53.050 0.288 0.000 0.856 94 N CB -0.137 38.476 38.487 0.210 0.000 0.997 94 N HN 0.684 nan 8.380 nan 0.000 0.429 95 V N -0.390 119.585 119.914 0.100 0.000 2.427 95 V HA 0.039 4.161 4.120 0.004 0.000 0.248 95 V C 2.355 178.489 176.094 0.067 0.000 1.051 95 V CA 1.642 64.001 62.300 0.097 0.000 1.048 95 V CB -1.163 30.709 31.823 0.082 0.000 0.666 95 V HN 0.147 nan 8.190 nan 0.000 0.456 96 A N 0.945 123.785 122.820 0.032 0.000 1.892 96 A HA -0.218 4.104 4.320 0.004 0.000 0.218 96 A C 2.224 179.827 177.584 0.033 0.000 1.188 96 A CA 2.462 54.506 52.037 0.012 0.000 0.631 96 A CB -0.879 18.098 19.000 -0.040 0.000 0.822 96 A HN 0.662 nan 8.150 nan 0.000 0.447 97 L N -0.230 121.034 121.223 0.069 0.000 2.012 97 L HA -0.194 4.148 4.340 0.004 0.000 0.210 97 L C 2.538 179.437 176.870 0.049 0.000 1.073 97 L CA 2.293 57.185 54.840 0.087 0.000 0.748 97 L CB -0.498 41.684 42.059 0.205 0.000 0.891 97 L HN 0.394 nan 8.230 nan 0.000 0.431 98 R N -0.650 119.882 120.500 0.054 0.000 2.066 98 R HA -0.122 4.220 4.340 0.004 0.000 0.232 98 R C 2.319 178.654 176.300 0.058 0.000 1.131 98 R CA 1.580 57.701 56.100 0.036 0.000 0.955 98 R CB -0.367 29.950 30.300 0.027 0.000 0.851 98 R HN 0.309 nan 8.270 nan 0.000 0.432 99 K N 0.737 121.176 120.400 0.065 0.000 2.063 99 K HA -0.180 4.142 4.320 0.004 0.000 0.208 99 K C 2.118 178.760 176.600 0.070 0.000 1.048 99 K CA 1.460 57.789 56.287 0.070 0.000 0.928 99 K CB 0.015 32.552 32.500 0.061 0.000 0.713 99 K HN 0.239 nan 8.250 nan 0.000 0.442 100 Q N -0.066 119.767 119.800 0.054 0.000 2.378 100 Q HA 0.008 4.351 4.340 0.004 0.000 0.205 100 Q C 1.322 177.361 176.000 0.064 0.000 0.954 100 Q CA 0.613 56.446 55.803 0.051 0.000 0.901 100 Q CB 0.328 29.083 28.738 0.029 0.000 0.981 100 Q HN 0.309 nan 8.270 nan 0.000 0.483 101 L N -0.351 120.918 121.223 0.076 0.000 2.766 101 L HA 0.130 4.472 4.340 0.004 0.000 0.242 101 L C -0.047 176.979 176.870 0.261 0.000 1.136 101 L CA -0.257 54.672 54.840 0.149 0.000 0.933 101 L CB 0.487 42.556 42.059 0.016 0.000 1.241 101 L HN 0.080 nan 8.230 nan 0.000 0.522 102 D N 1.840 122.346 120.400 0.177 0.000 2.737 102 D HA -0.217 4.425 4.640 0.004 0.000 0.233 102 D C 0.278 176.712 176.300 0.224 0.000 1.155 102 D CA 0.631 54.749 54.000 0.197 0.000 0.667 102 D CB -0.749 40.168 40.800 0.194 0.000 1.060 102 D HN 0.314 nan 8.370 nan 0.000 0.427 103 I N 1.303 121.946 120.570 0.122 0.000 2.352 103 I HA -0.038 4.134 4.170 0.004 0.000 0.303 103 I C 1.569 177.627 176.117 -0.097 0.000 1.194 103 I CA -0.377 60.906 61.300 -0.027 0.000 1.518 103 I CB -0.721 37.234 38.000 -0.076 0.000 1.489 103 I HN 0.119 nan 8.210 nan 0.000 0.702 104 Y N 3.230 123.486 120.300 -0.072 0.000 2.523 104 Y HA 0.541 5.093 4.550 0.004 0.000 0.279 104 Y C 0.860 176.638 175.900 -0.203 0.000 1.139 104 Y CA -0.551 57.487 58.100 -0.104 0.000 1.296 104 Y CB -0.016 38.402 38.460 -0.070 0.000 1.045 104 Y HN 0.403 nan 8.280 nan 0.000 0.538 105 A N 1.491 123.881 122.820 -0.717 0.000 2.304 105 A HA 0.455 4.777 4.320 0.004 0.000 0.314 105 A C -1.257 176.029 177.584 -0.495 0.000 1.187 105 A CA -0.772 50.820 52.037 -0.742 0.000 0.810 105 A CB 0.282 18.288 19.000 -1.658 0.000 1.183 105 A HN 0.504 nan 8.150 nan 0.000 0.487 106 N N 1.685 120.190 118.700 -0.326 0.000 2.421 106 N HA 0.551 5.293 4.740 0.004 0.000 0.285 106 N C -1.256 174.154 175.510 -0.167 0.000 1.027 106 N CA -0.240 52.673 53.050 -0.229 0.000 0.918 106 N CB 1.421 39.797 38.487 -0.185 0.000 1.152 106 N HN 0.294 nan 8.380 nan 0.000 0.485 107 V N 2.088 121.933 119.914 -0.115 0.000 2.448 107 V HA 0.786 4.908 4.120 0.004 0.000 0.295 107 V C -0.288 175.728 176.094 -0.131 0.000 1.025 107 V CA -0.829 61.401 62.300 -0.117 0.000 0.859 107 V CB 1.027 32.812 31.823 -0.063 0.000 0.988 107 V HN 0.863 nan 8.190 nan 0.000 0.431 108 A N 5.859 128.574 122.820 -0.174 0.000 2.342 108 A HA 0.900 5.222 4.320 0.004 0.000 0.323 108 A C -0.936 176.353 177.584 -0.492 0.000 1.125 108 A CA -0.563 51.267 52.037 -0.346 0.000 0.785 108 A CB 1.036 19.828 19.000 -0.347 0.000 1.221 108 A HN 0.808 nan 8.150 nan 0.000 0.463 109 L N 2.570 123.456 121.223 -0.561 0.000 2.295 109 L HA 0.411 4.753 4.340 0.004 0.000 0.281 109 L C -1.393 175.188 176.870 -0.483 0.000 1.018 109 L CA -0.040 54.579 54.840 -0.369 0.000 0.841 109 L CB 0.592 42.572 42.059 -0.131 0.000 1.218 109 L HN 0.692 nan 8.230 nan 0.000 0.424 110 F N 3.170 123.144 119.950 0.041 0.000 2.329 110 F HA 0.381 4.910 4.527 0.004 0.000 0.362 110 F C 0.436 176.267 175.800 0.052 0.000 1.113 110 F CA -0.501 57.522 58.000 0.038 0.000 1.212 110 F CB 0.706 39.720 39.000 0.022 0.000 1.509 110 F HN 0.334 nan 8.300 nan 0.000 0.546 111 K N 2.449 122.947 120.400 0.164 0.000 2.413 111 K HA 0.428 4.750 4.320 0.004 0.000 0.257 111 K C -0.179 176.504 176.600 0.138 0.000 0.946 111 K CA -0.559 55.818 56.287 0.149 0.000 0.823 111 K CB 1.274 33.855 32.500 0.135 0.000 1.109 111 K HN 0.561 nan 8.250 nan 0.000 0.427 112 S N 3.735 119.513 115.700 0.129 0.000 2.584 112 S HA 0.285 4.757 4.470 0.004 0.000 0.270 112 S C 0.190 174.853 174.600 0.105 0.000 1.346 112 S CA -0.621 57.642 58.200 0.105 0.000 1.018 112 S CB 0.543 63.800 63.200 0.095 0.000 0.899 112 S HN 0.495 nan 8.310 nan 0.000 0.542 113 L N 1.299 122.565 121.223 0.072 0.000 2.342 113 L HA 0.474 4.816 4.340 0.004 0.000 0.271 113 L C 1.411 178.320 176.870 0.064 0.000 1.008 113 L CA -0.931 53.944 54.840 0.059 0.000 0.818 113 L CB 1.508 43.549 42.059 -0.030 0.000 1.296 113 L HN 0.775 nan 8.230 nan 0.000 0.427 114 K N 1.948 122.401 120.400 0.088 0.000 2.009 114 K HA -0.119 4.203 4.320 0.004 0.000 0.210 114 K C 1.351 177.986 176.600 0.058 0.000 1.049 114 K CA 1.706 58.041 56.287 0.080 0.000 0.929 114 K CB -0.135 32.421 32.500 0.093 0.000 0.714 114 K HN 0.873 nan 8.250 nan 0.000 0.440 115 G N 0.189 109.021 108.800 0.052 0.000 3.424 115 G HA2 0.240 4.202 3.960 0.004 0.000 0.263 115 G HA3 0.240 4.202 3.960 0.004 0.000 0.263 115 G C -0.814 174.104 174.900 0.031 0.000 1.310 115 G CA -0.290 44.837 45.100 0.045 0.000 1.089 115 G HN 0.056 nan 8.290 nan 0.000 0.534 116 V N 0.496 120.427 119.914 0.028 0.000 2.525 116 V HA 0.264 4.386 4.120 0.004 0.000 0.299 116 V C -0.331 175.776 176.094 0.021 0.000 1.034 116 V CA -1.501 60.808 62.300 0.016 0.000 0.863 116 V CB 1.794 33.622 31.823 0.007 0.000 0.999 116 V HN 0.505 nan 8.190 nan 0.000 0.423 117 K N 2.250 122.658 120.400 0.014 0.000 2.382 117 K HA 0.470 4.793 4.320 0.004 0.000 0.286 117 K C 0.150 176.758 176.600 0.014 0.000 1.062 117 K CA -0.092 56.204 56.287 0.015 0.000 1.000 117 K CB 0.233 32.739 32.500 0.010 0.000 0.954 117 K HN 0.775 nan 8.250 nan 0.000 0.470 118 T N -0.555 114.012 114.554 0.022 0.000 2.907 118 T HA 0.313 4.665 4.350 0.004 0.000 0.292 118 T C 0.737 175.451 174.700 0.022 0.000 1.043 118 T CA -1.228 60.884 62.100 0.020 0.000 1.003 118 T CB 2.027 70.911 68.868 0.026 0.000 1.084 118 T HN 0.671 nan 8.240 nan 0.000 0.483 119 R N 0.471 120.980 120.500 0.015 0.000 2.081 119 R HA 0.131 4.473 4.340 0.004 0.000 0.235 119 R C -0.054 176.263 176.300 0.028 0.000 1.131 119 R CA 1.249 57.359 56.100 0.016 0.000 0.960 119 R CB -0.337 29.967 30.300 0.007 0.000 0.856 119 R HN 0.727 nan 8.270 nan 0.000 0.436 120 I N 1.304 121.892 120.570 0.030 0.000 2.418 120 I HA 0.388 4.561 4.170 0.004 0.000 0.287 120 I C -2.416 173.748 176.117 0.079 0.000 1.008 120 I CA -2.689 58.647 61.300 0.060 0.000 1.104 120 I CB 1.901 39.921 38.000 0.033 0.000 1.264 120 I HN -0.028 nan 8.210 nan 0.000 0.438 121 P HA 0.474 nan 4.420 nan 0.000 0.285 121 P C -1.108 176.326 177.300 0.223 0.000 1.285 121 P CA -0.469 62.708 63.100 0.129 0.000 0.854 121 P CB 0.679 32.436 31.700 0.094 0.000 1.180 122 D N -1.002 119.506 120.400 0.180 0.000 2.760 122 D HA -0.168 4.474 4.640 0.004 0.000 0.244 122 D C -0.485 176.017 176.300 0.336 0.000 1.123 122 D CA 0.902 55.026 54.000 0.207 0.000 0.719 122 D CB -1.345 39.537 40.800 0.137 0.000 1.045 122 D HN 0.384 nan 8.370 nan 0.000 0.426 123 I N -0.322 120.370 120.570 0.204 0.000 2.433 123 I HA 0.482 4.654 4.170 0.004 0.000 0.292 123 I C -1.100 175.096 176.117 0.131 0.000 1.001 123 I CA -0.624 60.742 61.300 0.109 0.000 1.119 123 I CB 1.820 39.789 38.000 -0.052 0.000 1.289 123 I HN -0.162 nan 8.210 nan 0.000 0.438 124 D N 8.205 128.692 120.400 0.144 0.000 2.328 124 D HA 0.404 5.046 4.640 0.004 0.000 0.243 124 D C -1.684 174.717 176.300 0.167 0.000 1.324 124 D CA -0.223 53.870 54.000 0.156 0.000 0.966 124 D CB 0.994 41.882 40.800 0.146 0.000 1.324 124 D HN 0.516 nan 8.370 nan 0.000 0.549 125 L N 0.427 121.768 121.223 0.196 0.000 2.393 125 L HA 0.760 5.102 4.340 0.004 0.000 0.260 125 L C -1.147 175.877 176.870 0.257 0.000 1.002 125 L CA -0.891 54.075 54.840 0.210 0.000 0.818 125 L CB 1.805 43.983 42.059 0.197 0.000 1.369 125 L HN 0.094 nan 8.230 nan 0.000 0.412 126 I N 1.750 122.441 120.570 0.200 0.000 2.509 126 I HA 0.637 4.809 4.170 0.004 0.000 0.293 126 I C -0.983 175.205 176.117 0.118 0.000 1.020 126 I CA -1.116 60.274 61.300 0.150 0.000 1.088 126 I CB 2.322 40.381 38.000 0.099 0.000 1.267 126 I HN 0.378 nan 8.210 nan 0.000 0.430 127 V N 6.934 126.922 119.914 0.123 0.000 2.376 127 V HA 0.434 4.556 4.120 0.004 0.000 0.287 127 V C -0.082 176.003 176.094 -0.014 0.000 1.015 127 V CA -0.383 61.967 62.300 0.083 0.000 0.834 127 V CB 1.725 33.670 31.823 0.203 0.000 1.001 127 V HN 0.460 nan 8.190 nan 0.000 0.428 128 I N 6.359 126.898 120.570 -0.052 0.000 2.321 128 I HA 0.585 4.757 4.170 0.004 0.000 0.291 128 I C 0.292 176.383 176.117 -0.043 0.000 0.998 128 I CA -0.478 60.778 61.300 -0.074 0.000 1.227 128 I CB 1.293 39.258 38.000 -0.058 0.000 1.368 128 I HN 0.693 nan 8.210 nan 0.000 0.466 129 R N 4.937 125.387 120.500 -0.084 0.000 2.803 129 R HA 0.510 4.852 4.340 0.004 0.000 0.276 129 R C -0.691 175.541 176.300 -0.112 0.000 0.978 129 R CA -0.820 55.223 56.100 -0.096 0.000 0.939 129 R CB 2.059 32.266 30.300 -0.156 0.000 1.179 129 R HN 0.385 nan 8.270 nan 0.000 0.472 130 E N 1.528 121.681 120.200 -0.078 0.000 2.313 130 E HA 0.078 4.430 4.350 0.004 0.000 0.276 130 E C -0.463 176.054 176.600 -0.138 0.000 1.031 130 E CA -0.187 56.186 56.400 -0.044 0.000 0.857 130 E CB 1.136 30.860 29.700 0.040 0.000 1.040 130 E HN 0.639 nan 8.360 nan 0.000 0.408 131 N N 1.249 119.901 118.700 -0.080 0.000 2.415 131 N HA -0.067 4.675 4.740 0.004 0.000 0.174 131 N C 1.342 176.853 175.510 0.001 0.000 1.048 131 N CA 1.093 54.090 53.050 -0.089 0.000 0.895 131 N CB 0.354 38.805 38.487 -0.061 0.000 1.036 131 N HN 0.542 nan 8.380 nan 0.000 0.449 132 T N -3.126 111.451 114.554 0.039 0.000 3.040 132 T HA 0.262 4.615 4.350 0.004 0.000 0.250 132 T C 0.766 175.508 174.700 0.069 0.000 1.058 132 T CA 0.065 62.210 62.100 0.075 0.000 0.988 132 T CB 1.144 70.059 68.868 0.079 0.000 0.993 132 T HN 0.030 nan 8.240 nan 0.000 0.519 133 E N -0.507 119.715 120.200 0.036 0.000 2.475 133 E HA 0.538 4.890 4.350 0.004 0.000 0.221 133 E C 0.773 177.373 176.600 -0.000 0.000 0.793 133 E CA -0.339 56.077 56.400 0.026 0.000 0.922 133 E CB 1.243 30.953 29.700 0.017 0.000 1.778 133 E HN 0.287 nan 8.360 nan 0.000 0.392 134 G N 0.868 109.650 108.800 -0.030 0.000 2.550 134 G HA2 -0.338 3.624 3.960 0.004 0.000 0.277 134 G HA3 -0.338 3.624 3.960 0.004 0.000 0.277 134 G C 0.506 175.393 174.900 -0.022 0.000 1.190 134 G CA 0.579 45.626 45.100 -0.088 0.000 0.971 134 G HN 0.648 nan 8.290 nan 0.000 0.559 135 E N 0.282 120.469 120.200 -0.021 0.000 2.511 135 E HA 0.093 4.445 4.350 0.004 0.000 0.196 135 E C 1.427 178.164 176.600 0.229 0.000 1.066 135 E CA 0.726 57.169 56.400 0.071 0.000 0.871 135 E CB 0.066 29.789 29.700 0.038 0.000 0.863 135 E HN 0.389 nan 8.360 nan 0.000 0.520 136 F N 2.133 122.030 119.950 -0.087 0.000 2.660 136 F HA 0.108 4.637 4.527 0.003 0.000 0.302 136 F C 1.986 177.760 175.800 -0.043 0.000 1.103 136 F CA -0.365 57.597 58.000 -0.063 0.000 1.340 136 F CB 0.068 39.030 39.000 -0.063 0.000 1.048 136 F HN -0.014 nan 8.300 nan 0.000 0.551 137 S N -1.021 114.746 115.700 0.112 0.000 2.489 137 S HA 0.124 4.597 4.470 0.004 0.000 0.228 137 S C 1.827 176.441 174.600 0.023 0.000 0.995 137 S CA 0.487 58.722 58.200 0.059 0.000 0.934 137 S CB -0.610 62.615 63.200 0.041 0.000 0.771 137 S HN 0.480 nan 8.310 nan 0.000 0.522 138 G N 1.234 110.031 108.800 -0.004 0.000 2.338 138 G HA2 -0.231 3.731 3.960 0.004 0.000 0.296 138 G HA3 -0.231 3.731 3.960 0.004 0.000 0.296 138 G C -0.302 174.591 174.900 -0.012 0.000 1.040 138 G CA 0.458 45.538 45.100 -0.033 0.000 1.004 138 G HN 0.589 nan 8.290 nan 0.000 0.509 139 L N 0.510 121.733 121.223 0.001 0.000 2.298 139 L HA 0.676 5.018 4.340 0.004 0.000 0.284 139 L C 0.334 177.212 176.870 0.013 0.000 1.013 139 L CA -0.616 54.237 54.840 0.022 0.000 0.824 139 L CB 1.237 43.319 42.059 0.038 0.000 1.221 139 L HN 0.584 nan 8.230 nan 0.000 0.418 140 E N 3.345 123.557 120.200 0.020 0.000 2.392 140 E HA 0.570 4.923 4.350 0.004 0.000 0.279 140 E C -1.649 174.968 176.600 0.028 0.000 0.964 140 E CA -0.932 55.443 56.400 -0.041 0.000 0.777 140 E CB 2.523 32.177 29.700 -0.076 0.000 1.249 140 E HN 0.613 nan 8.360 nan 0.000 0.449 141 H N -0.157 118.904 119.070 -0.014 0.000 3.017 141 H HA 0.456 5.014 4.556 0.003 0.000 0.346 141 H C -1.405 173.916 175.328 -0.012 0.000 1.286 141 H CA -0.931 55.109 56.048 -0.013 0.000 1.120 141 H CB 2.058 31.814 29.762 -0.010 0.000 1.860 141 H HN 0.672 nan 8.280 nan 0.000 0.542 142 E N 1.532 121.815 120.200 0.139 0.000 2.141 142 E HA 0.234 4.586 4.350 0.004 0.000 0.259 142 E C 0.316 176.998 176.600 0.136 0.000 0.883 142 E CA -0.326 56.120 56.400 0.077 0.000 0.744 142 E CB 1.273 30.992 29.700 0.032 0.000 1.150 142 E HN 0.686 nan 8.360 nan 0.000 0.420 143 S N 2.877 118.677 115.700 0.167 0.000 2.349 143 S HA -0.102 4.370 4.470 0.004 0.000 0.216 143 S C 1.191 175.827 174.600 0.059 0.000 1.033 143 S CA 1.098 59.376 58.200 0.131 0.000 1.021 143 S CB -0.638 62.637 63.200 0.126 0.000 0.968 143 S HN 0.387 nan 8.310 nan 0.000 0.426 144 V N -1.107 118.832 119.914 0.042 0.000 2.994 144 V HA 0.625 4.747 4.120 0.004 0.000 0.318 144 V C -2.947 173.157 176.094 0.018 0.000 1.085 144 V CA -3.142 59.172 62.300 0.024 0.000 0.998 144 V CB 0.989 32.822 31.823 0.017 0.000 1.063 144 V HN 0.186 nan 8.190 nan 0.000 0.447 145 P HA 0.222 nan 4.420 nan 0.000 0.264 145 P C 0.859 178.160 177.300 0.002 0.000 1.193 145 P CA 1.671 64.774 63.100 0.005 0.000 0.763 145 P CB 0.731 32.432 31.700 0.003 0.000 0.810 146 G N 1.711 110.510 108.800 -0.002 0.000 2.195 146 G HA2 -0.185 3.777 3.960 0.004 0.000 0.246 146 G HA3 -0.185 3.777 3.960 0.004 0.000 0.246 146 G C -0.176 174.719 174.900 -0.008 0.000 0.984 146 G CA -0.079 45.017 45.100 -0.006 0.000 0.633 146 G HN 0.549 nan 8.290 nan 0.000 0.525 147 V N 1.148 121.060 119.914 -0.005 0.000 2.378 147 V HA 0.688 4.810 4.120 0.004 0.000 0.288 147 V C 0.048 176.129 176.094 -0.023 0.000 1.016 147 V CA -0.792 61.502 62.300 -0.010 0.000 0.840 147 V CB 1.792 33.617 31.823 0.003 0.000 0.994 147 V HN 0.282 nan 8.190 nan 0.000 0.431 148 V N 4.530 124.415 119.914 -0.050 0.000 2.540 148 V HA 0.500 4.622 4.120 0.004 0.000 0.302 148 V C -0.276 175.729 176.094 -0.149 0.000 1.035 148 V CA -0.634 61.609 62.300 -0.095 0.000 0.873 148 V CB 2.153 33.930 31.823 -0.078 0.000 0.992 148 V HN 0.916 nan 8.190 nan 0.000 0.428 149 E N 1.995 122.014 120.200 -0.302 0.000 2.176 149 E HA 0.492 4.845 4.350 0.004 0.000 0.267 149 E C -0.805 175.594 176.600 -0.336 0.000 0.893 149 E CA -0.295 55.907 56.400 -0.329 0.000 0.761 149 E CB 2.019 31.477 29.700 -0.404 0.000 1.133 149 E HN 0.605 nan 8.360 nan 0.000 0.409 150 S N 4.266 119.862 115.700 -0.172 0.000 2.433 150 S HA 0.401 4.873 4.470 0.004 0.000 0.310 150 S C -0.569 173.991 174.600 -0.067 0.000 1.097 150 S CA -0.726 57.407 58.200 -0.113 0.000 1.103 150 S CB 0.186 63.340 63.200 -0.076 0.000 0.992 150 S HN 0.397 nan 8.310 nan 0.000 0.469 151 L N 5.084 126.285 121.223 -0.036 0.000 2.290 151 L HA 0.509 4.851 4.340 0.004 0.000 0.284 151 L C 0.374 177.247 176.870 0.004 0.000 1.078 151 L CA -0.405 54.436 54.840 0.002 0.000 0.815 151 L CB 0.863 42.946 42.059 0.039 0.000 1.162 151 L HN 0.588 nan 8.230 nan 0.000 0.435 152 K N 3.747 124.149 120.400 0.005 0.000 2.334 152 K HA 0.479 4.801 4.320 0.004 0.000 0.265 152 K C -1.182 175.422 176.600 0.007 0.000 1.039 152 K CA -0.552 55.736 56.287 0.001 0.000 0.920 152 K CB 1.333 33.825 32.500 -0.013 0.000 1.160 152 K HN 0.382 nan 8.250 nan 0.000 0.451 153 V N 5.590 125.511 119.914 0.012 0.000 2.509 153 V HA 0.394 4.516 4.120 0.004 0.000 0.284 153 V C 0.058 176.162 176.094 0.017 0.000 1.047 153 V CA -0.429 61.883 62.300 0.019 0.000 0.952 153 V CB 1.430 33.267 31.823 0.023 0.000 0.988 153 V HN 0.809 nan 8.190 nan 0.000 0.469 154 M N 4.657 124.274 119.600 0.029 0.000 2.213 154 M HA 0.402 4.884 4.480 0.004 0.000 0.286 154 M C -0.466 175.863 176.300 0.049 0.000 1.008 154 M CA -0.278 55.051 55.300 0.048 0.000 0.937 154 M CB 1.953 34.593 32.600 0.066 0.000 1.600 154 M HN 0.809 nan 8.290 nan 0.000 0.450 155 T N -0.912 113.669 114.554 0.046 0.000 2.876 155 T HA 0.516 4.868 4.350 0.004 0.000 0.289 155 T C 0.824 175.539 174.700 0.025 0.000 1.014 155 T CA -0.841 61.278 62.100 0.030 0.000 0.986 155 T CB 2.628 71.506 68.868 0.017 0.000 1.021 155 T HN 0.856 nan 8.240 nan 0.000 0.458 156 R N 2.078 122.588 120.500 0.018 0.000 2.096 156 R HA -0.054 4.288 4.340 0.004 0.000 0.240 156 R C -1.104 175.191 176.300 -0.008 0.000 1.139 156 R CA 1.855 57.959 56.100 0.007 0.000 0.952 156 R CB -1.638 28.666 30.300 0.007 0.000 0.854 156 R HN 0.498 nan 8.270 nan 0.000 0.436 157 P HA -0.150 nan 4.420 nan 0.000 0.214 157 P C 0.541 177.803 177.300 -0.063 0.000 1.163 157 P CA 1.632 64.712 63.100 -0.033 0.000 0.883 157 P CB -0.083 31.600 31.700 -0.029 0.000 0.788 158 K N -1.225 119.139 120.400 -0.060 0.000 2.209 158 K HA -0.065 4.258 4.320 0.004 0.000 0.204 158 K C 1.868 178.428 176.600 -0.066 0.000 1.048 158 K CA 1.522 57.753 56.287 -0.093 0.000 0.940 158 K CB -0.486 31.988 32.500 -0.044 0.000 0.729 158 K HN 0.173 nan 8.250 nan 0.000 0.451 159 T N 0.419 114.960 114.554 -0.022 0.000 2.937 159 T HA -0.041 4.311 4.350 0.004 0.000 0.260 159 T C 1.446 176.110 174.700 -0.060 0.000 1.051 159 T CA 0.751 62.839 62.100 -0.019 0.000 1.141 159 T CB 0.047 68.918 68.868 0.004 0.000 0.879 159 T HN 0.256 nan 8.240 nan 0.000 0.459 160 E N 0.963 121.139 120.200 -0.040 0.000 2.110 160 E HA -0.114 4.238 4.350 0.004 0.000 0.193 160 E C 2.388 178.992 176.600 0.008 0.000 0.988 160 E CA 0.721 57.115 56.400 -0.011 0.000 0.804 160 E CB -0.014 29.687 29.700 0.001 0.000 0.745 160 E HN 0.276 nan 8.360 nan 0.000 0.458 161 R N 0.535 121.006 120.500 -0.049 0.000 2.082 161 R HA -0.190 4.152 4.340 0.004 0.000 0.234 161 R C 2.379 178.720 176.300 0.068 0.000 1.136 161 R CA 1.585 57.636 56.100 -0.083 0.000 0.935 161 R CB -0.337 29.729 30.300 -0.391 0.000 0.842 161 R HN 0.141 nan 8.270 nan 0.000 0.430 162 I N 0.837 121.441 120.570 0.057 0.000 2.286 162 I HA -0.159 4.013 4.170 0.004 0.000 0.248 162 I C 2.059 178.262 176.117 0.143 0.000 1.115 162 I CA 1.564 62.979 61.300 0.191 0.000 1.392 162 I CB -0.298 37.785 38.000 0.139 0.000 1.065 162 I HN 0.321 nan 8.210 nan 0.000 0.418 163 A N 0.718 123.558 122.820 0.033 0.000 1.883 163 A HA -0.244 4.078 4.320 0.004 0.000 0.217 163 A C 2.468 180.126 177.584 0.123 0.000 1.186 163 A CA 1.956 53.996 52.037 0.006 0.000 0.624 163 A CB -0.674 18.339 19.000 0.022 0.000 0.822 163 A HN 0.460 nan 8.150 nan 0.000 0.444 164 R N -2.049 118.561 120.500 0.185 0.000 2.075 164 R HA -0.078 4.264 4.340 0.004 0.000 0.232 164 R C 2.081 178.475 176.300 0.157 0.000 1.126 164 R CA 1.400 57.617 56.100 0.195 0.000 0.963 164 R CB -0.631 29.824 30.300 0.259 0.000 0.858 164 R HN 0.607 nan 8.270 nan 0.000 0.435 165 F N 1.963 121.975 119.950 0.103 0.000 2.091 165 F HA -0.293 4.236 4.527 0.003 0.000 0.299 165 F C 2.343 178.161 175.800 0.032 0.000 1.103 165 F CA 1.700 59.763 58.000 0.104 0.000 1.228 165 F CB -0.288 38.809 39.000 0.161 0.000 0.984 165 F HN 0.009 nan 8.300 nan 0.000 0.477 166 A N 0.118 123.012 122.820 0.124 0.000 1.877 166 A HA -0.161 4.161 4.320 0.004 0.000 0.216 166 A C 2.061 179.488 177.584 -0.262 0.000 1.186 166 A CA 1.859 53.825 52.037 -0.118 0.000 0.620 166 A CB -1.492 17.346 19.000 -0.270 0.000 0.822 166 A HN 0.435 nan 8.150 nan 0.000 0.443 167 F N 0.626 120.424 119.950 -0.255 0.000 2.113 167 F HA -0.133 4.396 4.527 0.003 0.000 0.297 167 F C 2.192 177.800 175.800 -0.320 0.000 1.103 167 F CA 1.525 59.249 58.000 -0.460 0.000 1.248 167 F CB -0.684 37.586 39.000 -1.217 0.000 0.999 167 F HN 0.185 nan 8.300 nan 0.000 0.475 168 D N -0.211 120.127 120.400 -0.103 0.000 2.133 168 D HA -0.262 4.380 4.640 0.004 0.000 0.192 168 D C 2.131 178.396 176.300 -0.058 0.000 1.001 168 D CA 1.435 55.450 54.000 0.025 0.000 0.844 168 D CB -0.827 39.979 40.800 0.009 0.000 0.944 168 D HN 0.238 nan 8.370 nan 0.000 0.447 169 F N 1.323 121.081 119.950 -0.320 0.000 2.102 169 F HA -0.168 4.361 4.527 0.004 0.000 0.298 169 F C 2.249 178.054 175.800 0.008 0.000 1.105 169 F CA 1.707 59.565 58.000 -0.237 0.000 1.239 169 F CB -0.234 38.500 39.000 -0.444 0.000 0.991 169 F HN -0.053 nan 8.300 nan 0.000 0.474 170 A N -0.184 122.772 122.820 0.225 0.000 1.933 170 A HA -0.202 4.120 4.320 0.004 0.000 0.218 170 A C 2.291 179.931 177.584 0.094 0.000 1.175 170 A CA 1.762 53.915 52.037 0.193 0.000 0.628 170 A CB -0.744 18.359 19.000 0.171 0.000 0.814 170 A HN 0.453 nan 8.150 nan 0.000 0.444 171 K N -0.193 120.249 120.400 0.071 0.000 2.025 171 K HA -0.150 4.172 4.320 0.004 0.000 0.207 171 K C 2.207 178.759 176.600 -0.081 0.000 1.049 171 K CA 1.642 57.955 56.287 0.045 0.000 0.933 171 K CB -0.170 32.397 32.500 0.112 0.000 0.714 171 K HN 0.460 nan 8.250 nan 0.000 0.438 172 K N -0.298 119.975 120.400 -0.212 0.000 2.103 172 K HA -0.169 4.153 4.320 0.004 0.000 0.207 172 K C 0.556 176.786 176.600 -0.616 0.000 1.048 172 K CA 1.502 57.510 56.287 -0.465 0.000 0.930 172 K CB -0.005 32.080 32.500 -0.693 0.000 0.716 172 K HN 0.196 nan 8.250 nan 0.000 0.444 173 Y N 1.408 121.538 120.300 -0.283 0.000 2.756 173 Y HA 0.257 4.809 4.550 0.003 0.000 0.300 173 Y C -0.477 175.360 175.900 -0.105 0.000 1.113 173 Y CA -0.776 57.179 58.100 -0.241 0.000 1.291 173 Y CB 0.066 38.278 38.460 -0.414 0.000 1.175 173 Y HN 0.065 nan 8.280 nan 0.000 0.534 174 N N 2.154 120.861 118.700 0.011 0.000 2.678 174 N HA -0.207 4.535 4.740 0.004 0.000 0.268 174 N C -0.805 174.754 175.510 0.082 0.000 1.010 174 N CA 0.627 53.701 53.050 0.040 0.000 0.784 174 N CB -0.386 38.117 38.487 0.026 0.000 0.905 174 N HN 0.287 nan 8.380 nan 0.000 0.552 175 R N 1.110 121.674 120.500 0.107 0.000 2.346 175 R HA 0.212 4.554 4.340 0.004 0.000 0.311 175 R C 1.222 177.597 176.300 0.125 0.000 0.983 175 R CA -0.644 55.534 56.100 0.131 0.000 0.880 175 R CB 1.593 31.998 30.300 0.175 0.000 1.100 175 R HN 0.145 nan 8.270 nan 0.000 0.453 176 K N 0.279 120.749 120.400 0.117 0.000 2.262 176 K HA 0.183 4.505 4.320 0.004 0.000 0.200 176 K C -0.256 176.422 176.600 0.131 0.000 1.049 176 K CA 0.841 57.195 56.287 0.112 0.000 0.979 176 K CB 0.615 33.168 32.500 0.089 0.000 0.773 176 K HN 0.421 nan 8.250 nan 0.000 0.474 177 S N -0.367 115.415 115.700 0.138 0.000 2.500 177 S HA 0.579 5.051 4.470 0.004 0.000 0.301 177 S C -1.394 173.293 174.600 0.144 0.000 1.092 177 S CA -0.878 57.411 58.200 0.148 0.000 1.030 177 S CB 2.430 65.713 63.200 0.140 0.000 1.031 177 S HN -0.134 nan 8.310 nan 0.000 0.483 178 V N 2.854 122.857 119.914 0.148 0.000 2.483 178 V HA 0.566 4.688 4.120 0.004 0.000 0.297 178 V C -0.533 175.612 176.094 0.084 0.000 1.027 178 V CA -0.449 61.884 62.300 0.056 0.000 0.855 178 V CB 2.084 33.832 31.823 -0.124 0.000 0.995 178 V HN 0.965 nan 8.190 nan 0.000 0.424 179 T N 4.024 118.620 114.554 0.070 0.000 2.824 179 T HA 0.694 5.046 4.350 0.004 0.000 0.282 179 T C -0.063 174.694 174.700 0.094 0.000 0.993 179 T CA -0.352 61.816 62.100 0.114 0.000 0.967 179 T CB 1.727 70.694 68.868 0.164 0.000 0.960 179 T HN 0.859 nan 8.240 nan 0.000 0.441 180 A N 3.102 126.013 122.820 0.152 0.000 2.276 180 A HA 0.653 4.975 4.320 0.004 0.000 0.300 180 A C 0.014 177.791 177.584 0.321 0.000 1.235 180 A CA -0.544 51.640 52.037 0.246 0.000 0.867 180 A CB 0.216 19.352 19.000 0.227 0.000 1.137 180 A HN 0.706 nan 8.150 nan 0.000 0.527 181 V N 4.605 124.685 119.914 0.276 0.000 2.465 181 V HA 0.567 4.689 4.120 0.004 0.000 0.279 181 V C 0.109 176.333 176.094 0.217 0.000 1.045 181 V CA 0.046 62.425 62.300 0.132 0.000 0.938 181 V CB 0.528 32.347 31.823 -0.006 0.000 0.986 181 V HN 1.219 nan 8.190 nan 0.000 0.467 182 H N 2.749 121.802 119.070 -0.027 0.000 2.918 182 H HA 0.733 5.291 4.556 0.003 0.000 0.303 182 H C -0.781 174.465 175.328 -0.135 0.000 1.380 182 H CA -1.153 54.910 56.048 0.025 0.000 1.134 182 H CB 1.621 31.475 29.762 0.153 0.000 1.842 182 H HN 0.261 nan 8.280 nan 0.000 0.533 183 K N -0.042 120.393 120.400 0.058 0.000 3.165 183 K HA 0.553 4.875 4.320 0.004 0.000 0.206 183 K C 0.295 176.998 176.600 0.171 0.000 1.123 183 K CA 0.308 56.574 56.287 -0.035 0.000 0.978 183 K CB 0.168 32.637 32.500 -0.051 0.000 0.749 183 K HN 0.682 nan 8.250 nan 0.000 0.454 184 A N 0.665 123.765 122.820 0.467 0.000 2.168 184 A HA -0.109 4.213 4.320 0.004 0.000 0.215 184 A C 1.383 179.073 177.584 0.177 0.000 1.152 184 A CA 1.222 53.442 52.037 0.304 0.000 0.716 184 A CB -0.520 18.605 19.000 0.208 0.000 0.794 184 A HN 0.606 nan 8.150 nan 0.000 0.465 185 N N -0.165 118.627 118.700 0.153 0.000 2.494 185 N HA 0.011 4.753 4.740 0.004 0.000 0.182 185 N C 1.084 176.629 175.510 0.059 0.000 1.076 185 N CA 1.083 54.186 53.050 0.089 0.000 0.908 185 N CB -0.160 38.365 38.487 0.064 0.000 0.967 185 N HN 0.557 nan 8.380 nan 0.000 0.449 186 I N -0.628 119.978 120.570 0.060 0.000 3.873 186 I HA 0.189 4.362 4.170 0.004 0.000 0.284 186 I C 0.383 176.530 176.117 0.051 0.000 1.186 186 I CA 0.194 61.520 61.300 0.043 0.000 1.362 186 I CB 0.335 38.352 38.000 0.029 0.000 1.432 186 I HN -0.093 nan 8.210 nan 0.000 0.454 187 M N 1.765 121.407 119.600 0.069 0.000 3.028 187 M HA 0.251 4.733 4.480 0.004 0.000 0.296 187 M C 0.604 176.951 176.300 0.079 0.000 1.314 187 M CA -0.035 55.307 55.300 0.070 0.000 1.383 187 M CB 0.457 33.105 32.600 0.081 0.000 1.128 187 M HN 0.009 nan 8.290 nan 0.000 0.544 188 K N 0.276 120.715 120.400 0.064 0.000 2.211 188 K HA -0.091 4.231 4.320 0.004 0.000 0.203 188 K C 1.325 177.960 176.600 0.057 0.000 1.050 188 K CA 0.999 57.323 56.287 0.062 0.000 0.945 188 K CB 0.164 32.693 32.500 0.048 0.000 0.732 188 K HN 0.381 nan 8.250 nan 0.000 0.451 189 L N -0.185 121.070 121.223 0.054 0.000 2.121 189 L HA 0.073 4.415 4.340 0.004 0.000 0.200 189 L C 2.329 179.237 176.870 0.064 0.000 1.077 189 L CA 1.709 56.579 54.840 0.051 0.000 0.766 189 L CB -1.318 40.765 42.059 0.041 0.000 0.931 189 L HN 0.194 nan 8.230 nan 0.000 0.452 190 G N -0.546 108.293 108.800 0.065 0.000 2.604 190 G HA2 -0.278 3.684 3.960 0.004 0.000 0.216 190 G HA3 -0.278 3.684 3.960 0.004 0.000 0.216 190 G C 1.147 176.111 174.900 0.106 0.000 1.265 190 G CA 0.973 46.115 45.100 0.070 0.000 0.804 190 G HN 0.333 nan 8.290 nan 0.000 0.579 191 D N 0.448 120.920 120.400 0.119 0.000 2.219 191 D HA 0.028 4.670 4.640 0.004 0.000 0.205 191 D C 2.547 178.957 176.300 0.184 0.000 0.970 191 D CA 1.014 55.121 54.000 0.179 0.000 0.851 191 D CB -0.616 40.321 40.800 0.229 0.000 0.943 191 D HN 0.305 nan 8.370 nan 0.000 0.488 192 G N 1.039 109.911 108.800 0.120 0.000 2.480 192 G HA2 -0.268 3.694 3.960 0.004 0.000 0.216 192 G HA3 -0.268 3.694 3.960 0.004 0.000 0.216 192 G C 1.572 176.513 174.900 0.069 0.000 1.200 192 G CA 0.845 45.985 45.100 0.067 0.000 0.782 192 G HN 0.304 nan 8.290 nan 0.000 0.554 193 L N -0.352 120.925 121.223 0.090 0.000 2.013 193 L HA -0.045 4.297 4.340 0.004 0.000 0.212 193 L C 2.499 179.429 176.870 0.100 0.000 1.073 193 L CA 2.099 56.987 54.840 0.080 0.000 0.753 193 L CB -0.636 41.473 42.059 0.082 0.000 0.890 193 L HN 0.237 nan 8.230 nan 0.000 0.432 194 F N 0.500 120.456 119.950 0.010 0.000 2.069 194 F HA -0.273 4.256 4.527 0.003 0.000 0.298 194 F C 2.829 178.629 175.800 0.001 0.000 1.113 194 F CA 2.272 60.282 58.000 0.016 0.000 1.214 194 F CB -0.333 38.691 39.000 0.039 0.000 0.978 194 F HN 0.121 nan 8.300 nan 0.000 0.474 195 R N 0.421 121.019 120.500 0.164 0.000 2.096 195 R HA -0.183 4.159 4.340 0.004 0.000 0.235 195 R C 1.982 178.241 176.300 -0.069 0.000 1.127 195 R CA 1.889 57.972 56.100 -0.029 0.000 0.968 195 R CB -0.400 29.708 30.300 -0.320 0.000 0.861 195 R HN 0.322 nan 8.270 nan 0.000 0.440 196 N N 1.039 119.712 118.700 -0.044 0.000 2.047 196 N HA -0.138 4.604 4.740 0.004 0.000 0.193 196 N C 1.994 177.483 175.510 -0.034 0.000 1.055 196 N CA 1.754 54.786 53.050 -0.030 0.000 0.847 196 N CB -0.467 38.013 38.487 -0.012 0.000 1.038 196 N HN 0.225 nan 8.380 nan 0.000 0.427 197 I N 1.734 122.276 120.570 -0.048 0.000 2.229 197 I HA -0.289 3.883 4.170 0.004 0.000 0.250 197 I C 2.033 178.120 176.117 -0.050 0.000 1.096 197 I CA 1.032 62.300 61.300 -0.053 0.000 1.358 197 I CB -0.354 37.602 38.000 -0.073 0.000 1.047 197 I HN 0.121 nan 8.210 nan 0.000 0.422 198 I N 0.785 121.287 120.570 -0.112 0.000 2.110 198 I HA -0.237 3.935 4.170 0.004 0.000 0.236 198 I C 2.960 179.158 176.117 0.135 0.000 1.068 198 I CA 2.341 63.631 61.300 -0.016 0.000 1.333 198 I CB -1.599 36.307 38.000 -0.156 0.000 1.054 198 I HN 0.394 nan 8.210 nan 0.000 0.402 199 T N -0.975 113.623 114.554 0.072 0.000 2.788 199 T HA -0.253 4.099 4.350 0.004 0.000 0.268 199 T C 1.727 176.451 174.700 0.039 0.000 1.044 199 T CA 1.651 63.802 62.100 0.085 0.000 1.139 199 T CB -0.570 68.330 68.868 0.052 0.000 0.867 199 T HN 0.466 nan 8.240 nan 0.000 0.454 200 E N 1.534 121.745 120.200 0.019 0.000 2.085 200 E HA -0.157 4.195 4.350 0.004 0.000 0.194 200 E C 2.055 178.651 176.600 -0.007 0.000 0.994 200 E CA 1.590 57.992 56.400 0.003 0.000 0.801 200 E CB -0.297 29.403 29.700 0.000 0.000 0.743 200 E HN 0.868 nan 8.360 nan 0.000 0.453 201 I N -2.533 118.041 120.570 0.007 0.000 3.904 201 I HA 0.357 4.530 4.170 0.004 0.000 0.333 201 I C 1.274 177.311 176.117 -0.132 0.000 1.361 201 I CA 0.399 61.698 61.300 -0.001 0.000 1.116 201 I CB 0.378 38.418 38.000 0.068 0.000 1.028 201 I HN 0.049 nan 8.210 nan 0.000 0.398 202 G N 0.429 109.075 108.800 -0.258 0.000 3.020 202 G HA2 0.126 4.088 3.960 0.004 0.000 0.217 202 G HA3 0.126 4.088 3.960 0.004 0.000 0.217 202 G C 1.210 175.951 174.900 -0.265 0.000 1.144 202 G CA 0.055 44.753 45.100 -0.671 0.000 0.760 202 G HN 0.464 nan 8.290 nan 0.000 0.548 203 Q N 0.072 119.797 119.800 -0.125 0.000 2.387 203 Q HA 0.092 4.434 4.340 0.004 0.000 0.212 203 Q C 2.126 178.086 176.000 -0.067 0.000 0.925 203 Q CA 0.601 56.363 55.803 -0.068 0.000 0.901 203 Q CB 0.192 28.911 28.738 -0.031 0.000 1.020 203 Q HN 0.474 nan 8.270 nan 0.000 0.545 204 K N 0.410 120.770 120.400 -0.066 0.000 2.361 204 K HA 0.160 4.482 4.320 0.004 0.000 0.194 204 K C 0.050 176.588 176.600 -0.103 0.000 1.032 204 K CA 0.403 56.650 56.287 -0.066 0.000 1.048 204 K CB 0.496 32.969 32.500 -0.046 0.000 0.842 204 K HN 0.087 nan 8.250 nan 0.000 0.526 205 E N 0.217 120.340 120.200 -0.128 0.000 2.392 205 E HA 0.256 4.608 4.350 0.004 0.000 0.269 205 E C -1.093 175.363 176.600 -0.241 0.000 0.924 205 E CA -1.387 54.846 56.400 -0.277 0.000 0.784 205 E CB 0.786 30.284 29.700 -0.336 0.000 1.292 205 E HN 0.086 nan 8.360 nan 0.000 0.447 206 Y N -1.930 118.257 120.300 -0.188 0.000 3.037 206 Y HA -0.158 4.394 4.550 0.003 0.000 0.204 206 Y C -2.003 173.779 175.900 -0.197 0.000 1.275 206 Y CA -0.007 57.965 58.100 -0.213 0.000 1.066 206 Y CB -1.812 36.410 38.460 -0.397 0.000 1.305 206 Y HN 0.533 nan 8.280 nan 0.000 0.499 207 P HA -0.052 nan 4.420 nan 0.000 0.229 207 P C 1.134 178.437 177.300 0.005 0.000 1.160 207 P CA 1.215 64.295 63.100 -0.033 0.000 0.777 207 P CB 0.341 32.015 31.700 -0.044 0.000 0.814 208 D N -0.649 119.765 120.400 0.023 0.000 2.312 208 D HA 0.022 4.664 4.640 0.004 0.000 0.211 208 D C 0.893 177.237 176.300 0.073 0.000 0.964 208 D CA 0.667 54.692 54.000 0.042 0.000 0.877 208 D CB 0.071 40.896 40.800 0.040 0.000 0.924 208 D HN 0.238 nan 8.370 nan 0.000 0.515 209 I N 1.184 121.814 120.570 0.100 0.000 2.437 209 I HA 0.113 4.285 4.170 0.004 0.000 0.298 209 I C -0.047 176.157 176.117 0.145 0.000 0.984 209 I CA -0.770 60.621 61.300 0.152 0.000 1.214 209 I CB 1.408 39.563 38.000 0.258 0.000 1.365 209 I HN -0.377 nan 8.210 nan 0.000 0.469 210 D N 5.561 126.052 120.400 0.153 0.000 2.352 210 D HA 0.232 4.874 4.640 0.004 0.000 0.245 210 D C -0.252 176.160 176.300 0.187 0.000 1.224 210 D CA 0.015 54.098 54.000 0.138 0.000 0.879 210 D CB 1.350 42.217 40.800 0.113 0.000 1.057 210 D HN 0.058 nan 8.370 nan 0.000 0.491 211 V N 1.953 121.979 119.914 0.187 0.000 2.567 211 V HA 0.623 4.745 4.120 0.004 0.000 0.289 211 V C 0.568 176.759 176.094 0.162 0.000 1.049 211 V CA -0.493 61.944 62.300 0.229 0.000 0.969 211 V CB 1.430 33.405 31.823 0.253 0.000 0.995 211 V HN 0.672 nan 8.190 nan 0.000 0.471 212 S N 2.206 118.005 115.700 0.164 0.000 2.615 212 S HA 0.761 5.233 4.470 0.004 0.000 0.269 212 S C -0.845 173.851 174.600 0.161 0.000 1.161 212 S CA -0.885 57.402 58.200 0.146 0.000 0.817 212 S CB 1.866 65.153 63.200 0.145 0.000 1.131 212 S HN 0.648 nan 8.310 nan 0.000 0.467 213 S N 0.265 116.069 115.700 0.174 0.000 2.648 213 S HA 0.875 5.347 4.470 0.004 0.000 0.305 213 S C -0.913 173.835 174.600 0.246 0.000 1.094 213 S CA -0.792 57.555 58.200 0.246 0.000 0.983 213 S CB 1.417 64.773 63.200 0.261 0.000 1.101 213 S HN 0.906 nan 8.310 nan 0.000 0.514 214 I N 0.950 121.665 120.570 0.242 0.000 2.743 214 I HA 0.400 4.572 4.170 0.004 0.000 0.292 214 I C -1.738 174.245 176.117 -0.223 0.000 1.343 214 I CA -0.935 60.405 61.300 0.067 0.000 1.038 214 I CB 1.146 39.207 38.000 0.101 0.000 1.311 214 I HN 0.627 nan 8.210 nan 0.000 0.426 215 I N 7.452 127.839 120.570 -0.305 0.000 2.496 215 I HA 0.077 4.250 4.170 0.004 0.000 0.285 215 I C 1.350 177.248 176.117 -0.366 0.000 1.080 215 I CA -0.089 60.913 61.300 -0.496 0.000 1.404 215 I CB 1.537 39.348 38.000 -0.315 0.000 1.403 215 I HN 0.541 nan 8.210 nan 0.000 0.539 216 V N 6.247 125.869 119.914 -0.487 0.000 2.324 216 V HA -0.310 3.812 4.120 0.004 0.000 0.250 216 V C 2.134 178.040 176.094 -0.313 0.000 1.060 216 V CA 2.816 64.823 62.300 -0.488 0.000 1.042 216 V CB -0.524 30.748 31.823 -0.918 0.000 0.650 216 V HN 1.028 nan 8.190 nan 0.000 0.450 217 D N -0.585 119.661 120.400 -0.258 0.000 2.097 217 D HA -0.255 4.387 4.640 0.004 0.000 0.197 217 D C 2.062 178.297 176.300 -0.109 0.000 0.984 217 D CA 1.955 55.859 54.000 -0.159 0.000 0.826 217 D CB -1.212 39.513 40.800 -0.126 0.000 0.973 217 D HN 0.647 nan 8.370 nan 0.000 0.460 218 N N 0.934 119.574 118.700 -0.101 0.000 2.244 218 N HA -0.124 4.618 4.740 0.004 0.000 0.183 218 N C 1.908 177.415 175.510 -0.005 0.000 1.016 218 N CA 1.233 54.256 53.050 -0.044 0.000 0.866 218 N CB -0.016 38.450 38.487 -0.034 0.000 0.980 218 N HN 0.224 nan 8.380 nan 0.000 0.430 219 A N 0.567 123.355 122.820 -0.053 0.000 1.902 219 A HA -0.086 4.236 4.320 0.004 0.000 0.217 219 A C 2.422 179.972 177.584 -0.057 0.000 1.181 219 A CA 1.690 53.697 52.037 -0.051 0.000 0.623 219 A CB -0.752 18.122 19.000 -0.210 0.000 0.818 219 A HN 0.388 nan 8.150 nan 0.000 0.443 220 S N -0.913 114.731 115.700 -0.094 0.000 2.400 220 S HA -0.175 4.298 4.470 0.004 0.000 0.232 220 S C 1.995 176.580 174.600 -0.025 0.000 1.025 220 S CA 1.658 59.812 58.200 -0.078 0.000 0.993 220 S CB -0.336 62.812 63.200 -0.087 0.000 0.808 220 S HN 0.645 nan 8.310 nan 0.000 0.478 221 M N 0.656 120.253 119.600 -0.005 0.000 2.160 221 M HA -0.096 4.386 4.480 0.004 0.000 0.264 221 M C 2.139 178.469 176.300 0.049 0.000 1.073 221 M CA 1.358 56.665 55.300 0.011 0.000 1.142 221 M CB -0.110 32.491 32.600 0.003 0.000 1.358 221 M HN 0.124 nan 8.290 nan 0.000 0.422 222 Q N 0.368 120.234 119.800 0.109 0.000 2.084 222 Q HA -0.061 4.281 4.340 0.004 0.000 0.202 222 Q C 1.982 178.108 176.000 0.210 0.000 0.978 222 Q CA 2.281 58.175 55.803 0.151 0.000 0.844 222 Q CB -0.512 28.356 28.738 0.215 0.000 0.898 222 Q HN 0.662 nan 8.270 nan 0.000 0.426 223 A N -0.634 122.353 122.820 0.277 0.000 1.940 223 A HA -0.171 4.151 4.320 0.004 0.000 0.219 223 A C 2.242 179.857 177.584 0.052 0.000 1.176 223 A CA 1.725 53.875 52.037 0.189 0.000 0.631 223 A CB -0.708 18.291 19.000 -0.000 0.000 0.814 223 A HN 0.267 nan 8.150 nan 0.000 0.446 224 V N -1.221 118.706 119.914 0.021 0.000 2.649 224 V HA -0.023 4.100 4.120 0.004 0.000 0.248 224 V C 2.760 178.853 176.094 -0.001 0.000 1.054 224 V CA 1.720 64.015 62.300 -0.008 0.000 1.073 224 V CB -0.223 31.590 31.823 -0.016 0.000 0.699 224 V HN 0.622 nan 8.190 nan 0.000 0.463 225 A N -0.917 121.910 122.820 0.012 0.000 1.973 225 A HA 0.167 4.489 4.320 0.004 0.000 0.210 225 A C 1.281 178.870 177.584 0.008 0.000 1.200 225 A CA 0.483 52.525 52.037 0.008 0.000 0.707 225 A CB 0.209 19.214 19.000 0.008 0.000 0.862 225 A HN 0.429 nan 8.150 nan 0.000 0.461 226 K N -0.439 119.963 120.400 0.003 0.000 3.050 226 K HA 0.247 4.569 4.320 0.004 0.000 0.185 226 K C -2.598 173.966 176.600 -0.059 0.000 1.147 226 K CA -1.186 55.093 56.287 -0.014 0.000 0.916 226 K CB 1.768 34.248 32.500 -0.034 0.000 1.119 226 K HN 0.083 nan 8.250 nan 0.000 0.605 227 P HA -0.048 nan 4.420 nan 0.000 0.229 227 P C 0.493 177.741 177.300 -0.087 0.000 1.160 227 P CA 0.838 63.920 63.100 -0.030 0.000 0.777 227 P CB 0.183 31.814 31.700 -0.115 0.000 0.814 228 H N -0.056 119.003 119.070 -0.019 0.000 2.521 228 H HA -0.082 4.476 4.556 0.003 0.000 0.286 228 H C 2.126 177.409 175.328 -0.075 0.000 1.034 228 H CA 0.987 57.027 56.048 -0.014 0.000 1.278 228 H CB -0.306 29.449 29.762 -0.011 0.000 1.386 228 H HN 0.320 nan 8.280 nan 0.000 0.567 229 Q N 0.397 120.111 119.800 -0.143 0.000 2.436 229 Q HA -0.053 4.290 4.340 0.004 0.000 0.209 229 Q C -0.359 175.443 176.000 -0.329 0.000 0.965 229 Q CA 0.502 56.126 55.803 -0.298 0.000 0.910 229 Q CB 0.137 28.578 28.738 -0.495 0.000 0.980 229 Q HN 0.350 nan 8.270 nan 0.000 0.491 230 F N 0.546 120.527 119.950 0.052 0.000 2.397 230 F HA 0.269 4.798 4.527 0.003 0.000 0.331 230 F C 0.872 176.712 175.800 0.067 0.000 1.090 230 F CA -0.958 57.070 58.000 0.048 0.000 1.065 230 F CB 1.501 40.515 39.000 0.024 0.000 1.184 230 F HN -0.059 nan 8.300 nan 0.000 0.499 231 D N 0.620 121.193 120.400 0.289 0.000 3.203 231 D HA 0.155 4.797 4.640 0.004 0.000 0.249 231 D C -0.687 175.720 176.300 0.178 0.000 1.522 231 D CA 0.800 54.920 54.000 0.200 0.000 1.248 231 D CB 0.662 41.562 40.800 0.166 0.000 1.126 231 D HN 0.131 nan 8.370 nan 0.000 0.326 232 V N 2.330 122.333 119.914 0.149 0.000 2.604 232 V HA 0.450 4.572 4.120 0.004 0.000 0.305 232 V C -0.414 175.709 176.094 0.048 0.000 1.043 232 V CA -0.711 61.645 62.300 0.094 0.000 0.888 232 V CB 2.147 34.016 31.823 0.077 0.000 0.995 232 V HN 0.171 nan 8.190 nan 0.000 0.429 233 L N 5.117 126.343 121.223 0.005 0.000 2.333 233 L HA 0.664 5.006 4.340 0.004 0.000 0.280 233 L C -0.823 176.038 176.870 -0.015 0.000 1.004 233 L CA -0.841 53.980 54.840 -0.032 0.000 0.820 233 L CB 2.028 44.017 42.059 -0.116 0.000 1.247 233 L HN 0.358 nan 8.230 nan 0.000 0.416 234 V N 1.335 121.261 119.914 0.019 0.000 2.398 234 V HA 0.699 4.821 4.120 0.004 0.000 0.286 234 V C 0.270 176.508 176.094 0.241 0.000 1.026 234 V CA -0.417 61.932 62.300 0.082 0.000 0.868 234 V CB 1.441 33.278 31.823 0.023 0.000 0.982 234 V HN 0.927 nan 8.190 nan 0.000 0.443 235 T N 3.019 117.694 114.554 0.201 0.000 2.883 235 T HA 0.698 5.050 4.350 0.004 0.000 0.301 235 T C -3.174 171.442 174.700 -0.141 0.000 1.158 235 T CA -2.218 59.916 62.100 0.056 0.000 1.007 235 T CB 2.667 71.536 68.868 0.001 0.000 1.186 235 T HN 0.376 nan 8.240 nan 0.000 0.499 236 P HA 0.201 nan 4.420 nan 0.000 0.274 236 P C 1.276 178.269 177.300 -0.511 0.000 1.256 236 P CA -0.342 62.406 63.100 -0.586 0.000 0.795 236 P CB 0.415 31.595 31.700 -0.868 0.000 1.038 237 S N 0.067 115.457 115.700 -0.516 0.000 2.393 237 S HA -0.313 4.159 4.470 0.004 0.000 0.234 237 S C 1.776 175.949 174.600 -0.711 0.000 1.064 237 S CA 1.953 59.696 58.200 -0.762 0.000 1.088 237 S CB -1.257 61.303 63.200 -1.066 0.000 0.939 237 S HN 0.341 nan 8.310 nan 0.000 0.448 238 M N 1.246 120.523 119.600 -0.538 0.000 2.073 238 M HA 0.100 4.582 4.480 0.004 0.000 0.259 238 M C 1.815 178.033 176.300 -0.136 0.000 1.079 238 M CA 1.324 56.462 55.300 -0.271 0.000 1.131 238 M CB -1.154 31.303 32.600 -0.239 0.000 1.316 238 M HN 0.307 nan 8.290 nan 0.000 0.415 239 Y N -0.095 120.105 120.300 -0.165 0.000 2.365 239 Y HA -0.008 4.544 4.550 0.003 0.000 0.287 239 Y C 2.401 178.213 175.900 -0.147 0.000 1.162 239 Y CA 0.936 58.944 58.100 -0.152 0.000 1.260 239 Y CB -2.159 36.195 38.460 -0.177 0.000 0.976 239 Y HN 0.389 nan 8.280 nan 0.000 0.548 240 G N -1.340 107.424 108.800 -0.060 0.000 2.430 240 G HA2 -0.148 3.814 3.960 0.004 0.000 0.216 240 G HA3 -0.148 3.814 3.960 0.004 0.000 0.216 240 G C 1.771 176.638 174.900 -0.054 0.000 1.146 240 G CA 1.099 46.154 45.100 -0.075 0.000 0.793 240 G HN 0.341 nan 8.290 nan 0.000 0.537 241 T N 1.269 115.782 114.554 -0.067 0.000 2.788 241 T HA -0.003 4.349 4.350 0.004 0.000 0.268 241 T C 2.333 177.035 174.700 0.003 0.000 1.044 241 T CA 0.727 62.818 62.100 -0.014 0.000 1.139 241 T CB -0.087 68.799 68.868 0.031 0.000 0.867 241 T HN 0.221 nan 8.240 nan 0.000 0.454 242 I N 0.422 120.994 120.570 0.004 0.000 2.235 242 I HA -0.051 4.121 4.170 0.004 0.000 0.241 242 I C 2.246 178.328 176.117 -0.057 0.000 1.085 242 I CA 1.077 62.373 61.300 -0.007 0.000 1.378 242 I CB -0.325 37.681 38.000 0.011 0.000 1.076 242 I HN 0.176 nan 8.210 nan 0.000 0.415 243 L N 0.594 121.770 121.223 -0.079 0.000 2.083 243 L HA -0.120 4.222 4.340 0.004 0.000 0.209 243 L C 2.689 179.431 176.870 -0.213 0.000 1.083 243 L CA 1.392 56.140 54.840 -0.153 0.000 0.752 243 L CB -1.206 40.753 42.059 -0.166 0.000 0.899 243 L HN 0.334 nan 8.230 nan 0.000 0.433 244 G N 0.395 109.131 108.800 -0.107 0.000 2.514 244 G HA2 -0.316 3.646 3.960 0.004 0.000 0.217 244 G HA3 -0.316 3.646 3.960 0.004 0.000 0.217 244 G C 1.376 176.186 174.900 -0.151 0.000 1.198 244 G CA 0.950 46.026 45.100 -0.040 0.000 0.780 244 G HN 0.328 nan 8.290 nan 0.000 0.565 245 N N 0.588 119.260 118.700 -0.046 0.000 2.223 245 N HA -0.030 4.712 4.740 0.004 0.000 0.185 245 N C 2.277 177.725 175.510 -0.104 0.000 1.016 245 N CA 0.697 53.744 53.050 -0.004 0.000 0.863 245 N CB -0.189 38.342 38.487 0.073 0.000 0.983 245 N HN 0.380 nan 8.380 nan 0.000 0.429 246 I N 0.659 121.131 120.570 -0.164 0.000 2.163 246 I HA -0.211 3.961 4.170 0.004 0.000 0.243 246 I C 2.430 178.372 176.117 -0.291 0.000 1.085 246 I CA 1.447 62.637 61.300 -0.183 0.000 1.347 246 I CB -0.671 37.227 38.000 -0.170 0.000 1.044 246 I HN 0.150 nan 8.210 nan 0.000 0.408 247 G N 0.263 108.711 108.800 -0.587 0.000 2.422 247 G HA2 -0.201 3.761 3.960 0.004 0.000 0.218 247 G HA3 -0.201 3.761 3.960 0.004 0.000 0.218 247 G C 1.864 176.409 174.900 -0.591 0.000 1.146 247 G CA 0.795 45.331 45.100 -0.941 0.000 0.769 247 G HN 0.498 nan 8.290 nan 0.000 0.547 248 A N 1.359 123.960 122.820 -0.364 0.000 1.865 248 A HA 0.188 4.510 4.320 0.004 0.000 0.217 248 A C 2.848 180.461 177.584 0.047 0.000 1.191 248 A CA 2.497 54.615 52.037 0.134 0.000 0.623 248 A CB -0.949 18.178 19.000 0.212 0.000 0.826 248 A HN 0.812 nan 8.150 nan 0.000 0.444 249 A N -0.344 122.460 122.820 -0.027 0.000 1.877 249 A HA -0.068 4.254 4.320 0.004 0.000 0.216 249 A C 2.148 179.717 177.584 -0.024 0.000 1.186 249 A CA 1.510 53.531 52.037 -0.026 0.000 0.620 249 A CB -0.718 18.257 19.000 -0.041 0.000 0.822 249 A HN 0.484 nan 8.150 nan 0.000 0.443 250 L N -0.469 120.722 121.223 -0.053 0.000 2.189 250 L HA -0.208 4.134 4.340 0.004 0.000 0.214 250 L C 2.301 179.171 176.870 0.001 0.000 1.097 250 L CA 1.781 56.596 54.840 -0.041 0.000 0.764 250 L CB -0.472 41.540 42.059 -0.079 0.000 0.900 250 L HN 0.748 nan 8.230 nan 0.000 0.436 251 I N -5.611 114.981 120.570 0.037 0.000 4.057 251 I HA 0.410 4.582 4.170 0.004 0.000 0.334 251 I C 1.338 177.484 176.117 0.048 0.000 1.308 251 I CA 0.635 61.974 61.300 0.066 0.000 1.125 251 I CB 0.682 38.760 38.000 0.130 0.000 1.034 251 I HN 0.098 nan 8.210 nan 0.000 0.401 252 G N 0.629 109.448 108.800 0.031 0.000 3.514 252 G HA2 0.267 4.230 3.960 0.004 0.000 0.197 252 G HA3 0.267 4.230 3.960 0.004 0.000 0.197 252 G C 0.404 175.304 174.900 0.001 0.000 1.098 252 G CA -0.114 44.992 45.100 0.011 0.000 0.884 252 G HN 1.135 nan 8.290 nan 0.000 0.433 253 G N -0.726 108.087 108.800 0.021 0.000 2.356 253 G HA2 0.500 4.462 3.960 0.004 0.000 0.300 253 G HA3 0.500 4.462 3.960 0.004 0.000 0.300 253 G C -2.559 172.367 174.900 0.044 0.000 1.331 253 G CA 0.364 45.469 45.100 0.010 0.000 0.905 253 G HN 0.200 nan 8.290 nan 0.000 0.587 254 P HA 0.099 nan 4.420 nan 0.000 0.230 254 P C 1.618 178.949 177.300 0.052 0.000 1.158 254 P CA 1.516 64.674 63.100 0.097 0.000 0.769 254 P CB 0.164 31.929 31.700 0.108 0.000 0.807 255 G N -1.059 107.744 108.800 0.004 0.000 2.985 255 G HA2 0.024 3.986 3.960 0.004 0.000 0.209 255 G HA3 0.024 3.986 3.960 0.004 0.000 0.209 255 G C 0.915 175.796 174.900 -0.031 0.000 1.165 255 G CA 0.053 45.137 45.100 -0.027 0.000 0.776 255 G HN 0.255 nan 8.290 nan 0.000 0.541 256 L N 0.473 121.692 121.223 -0.007 0.000 2.808 256 L HA 0.304 4.646 4.340 0.004 0.000 0.246 256 L C -0.260 176.608 176.870 -0.004 0.000 1.153 256 L CA -0.094 54.739 54.840 -0.012 0.000 0.956 256 L CB 1.035 43.092 42.059 -0.004 0.000 1.270 256 L HN -0.140 nan 8.230 nan 0.000 0.528 257 V N 1.155 121.064 119.914 -0.008 0.000 2.347 257 V HA 0.557 4.679 4.120 0.004 0.000 0.280 257 V C 0.589 176.626 176.094 -0.095 0.000 1.021 257 V CA -0.674 61.580 62.300 -0.077 0.000 0.847 257 V CB 1.253 33.028 31.823 -0.079 0.000 0.990 257 V HN 0.217 nan 8.190 nan 0.000 0.444 258 A N 4.024 126.783 122.820 -0.102 0.000 2.340 258 A HA 0.859 5.181 4.320 0.004 0.000 0.268 258 A C 0.523 178.048 177.584 -0.098 0.000 1.100 258 A CA 0.294 52.298 52.037 -0.056 0.000 0.803 258 A CB 0.805 19.805 19.000 -0.000 0.000 1.043 258 A HN 1.132 nan 8.150 nan 0.000 0.488 259 G N -1.021 107.753 108.800 -0.044 0.000 2.690 259 G HA2 0.811 4.773 3.960 0.004 0.000 0.293 259 G HA3 0.811 4.773 3.960 0.004 0.000 0.293 259 G C -0.953 173.933 174.900 -0.024 0.000 1.399 259 G CA 0.068 45.127 45.100 -0.069 0.000 0.890 259 G HN 1.808 nan 8.290 nan 0.000 0.485 260 A N 0.705 123.451 122.820 -0.124 0.000 2.574 260 A HA 0.795 5.118 4.320 0.004 0.000 0.297 260 A C -1.488 175.744 177.584 -0.587 0.000 1.062 260 A CA -0.847 50.940 52.037 -0.417 0.000 0.686 260 A CB 1.880 20.661 19.000 -0.365 0.000 1.285 260 A HN 0.524 nan 8.150 nan 0.000 0.403 261 N N 0.260 118.413 118.700 -0.911 0.000 2.342 261 N HA 0.750 5.492 4.740 0.004 0.000 0.293 261 N C -1.696 173.201 175.510 -1.021 0.000 1.026 261 N CA -0.043 52.571 53.050 -0.727 0.000 0.857 261 N CB 1.101 39.318 38.487 -0.450 0.000 1.256 261 N HN 0.461 nan 8.380 nan 0.000 0.484 262 F N -0.009 119.657 119.950 -0.474 0.000 2.507 262 F HA 0.688 5.217 4.527 0.003 0.000 0.325 262 F C 1.121 176.585 175.800 -0.560 0.000 1.116 262 F CA -0.682 57.062 58.000 -0.427 0.000 0.930 262 F CB 2.041 40.882 39.000 -0.265 0.000 1.146 262 F HN 0.410 nan 8.300 nan 0.000 0.447 263 G N 1.506 110.231 108.800 -0.125 0.000 3.016 263 G HA2 0.371 4.333 3.960 0.004 0.000 0.270 263 G HA3 0.371 4.333 3.960 0.004 0.000 0.270 263 G C 0.420 175.371 174.900 0.086 0.000 1.352 263 G CA -0.792 44.261 45.100 -0.078 0.000 1.060 263 G HN 0.650 nan 8.290 nan 0.000 0.538 264 R N -1.019 119.584 120.500 0.172 0.000 2.091 264 R HA -0.069 4.273 4.340 0.004 0.000 0.238 264 R C 1.242 177.542 176.300 0.000 0.000 1.136 264 R CA 2.505 58.680 56.100 0.125 0.000 0.959 264 R CB -0.070 30.293 30.300 0.105 0.000 0.856 264 R HN 0.478 nan 8.270 nan 0.000 0.437 265 D N -1.791 118.484 120.400 -0.209 0.000 2.463 265 D HA 0.054 4.697 4.640 0.004 0.000 0.237 265 D C -0.075 176.014 176.300 -0.352 0.000 1.013 265 D CA 0.652 54.397 54.000 -0.424 0.000 0.910 265 D CB 0.237 40.510 40.800 -0.878 0.000 1.080 265 D HN 0.173 nan 8.370 nan 0.000 0.498 266 Y N 0.183 120.539 120.300 0.093 0.000 2.602 266 Y HA 0.668 5.220 4.550 0.003 0.000 0.330 266 Y C 0.022 175.919 175.900 -0.005 0.000 1.114 266 Y CA -1.478 56.655 58.100 0.055 0.000 1.182 266 Y CB 1.648 40.116 38.460 0.014 0.000 1.305 266 Y HN -0.224 nan 8.280 nan 0.000 0.502 267 A N 0.753 123.622 122.820 0.081 0.000 2.437 267 A HA 0.688 5.010 4.320 0.004 0.000 0.293 267 A C -1.968 175.382 177.584 -0.389 0.000 1.038 267 A CA -0.572 51.268 52.037 -0.330 0.000 0.708 267 A CB 0.944 19.677 19.000 -0.444 0.000 1.251 267 A HN 0.453 nan 8.150 nan 0.000 0.409 268 V N 2.614 122.168 119.914 -0.600 0.000 2.487 268 V HA 0.540 4.662 4.120 0.004 0.000 0.298 268 V C -1.073 174.641 176.094 -0.634 0.000 1.028 268 V CA -0.323 61.732 62.300 -0.409 0.000 0.860 268 V CB 1.250 32.928 31.823 -0.242 0.000 0.991 268 V HN 0.721 nan 8.190 nan 0.000 0.427 269 F N 3.941 123.752 119.950 -0.232 0.000 2.415 269 F HA 0.646 5.175 4.527 0.004 0.000 0.348 269 F C 0.551 176.242 175.800 -0.183 0.000 1.119 269 F CA -0.304 57.566 58.000 -0.217 0.000 1.069 269 F CB 1.392 40.300 39.000 -0.153 0.000 1.124 269 F HN 0.656 nan 8.300 nan 0.000 0.472 270 E N 3.359 123.533 120.200 -0.043 0.000 2.456 270 E HA 0.584 4.936 4.350 0.004 0.000 0.276 270 E C -3.199 173.362 176.600 -0.066 0.000 0.981 270 E CA -2.868 53.481 56.400 -0.084 0.000 0.814 270 E CB 2.057 31.674 29.700 -0.138 0.000 1.382 270 E HN 0.102 nan 8.360 nan 0.000 0.459 271 P HA 0.078 nan 4.420 nan 0.000 0.268 271 P C 0.515 177.775 177.300 -0.067 0.000 1.205 271 P CA 0.295 63.361 63.100 -0.057 0.000 0.771 271 P CB 0.724 32.397 31.700 -0.045 0.000 0.858 272 G N 1.042 109.791 108.800 -0.085 0.000 2.744 272 G HA2 -0.139 3.823 3.960 0.004 0.000 0.211 272 G HA3 -0.139 3.823 3.960 0.004 0.000 0.211 272 G C 1.430 176.304 174.900 -0.043 0.000 1.143 272 G CA 0.470 45.492 45.100 -0.129 0.000 0.788 272 G HN 0.515 nan 8.290 nan 0.000 0.534 273 S N -0.516 115.198 115.700 0.023 0.000 2.499 273 S HA 0.171 4.643 4.470 0.004 0.000 0.225 273 S C 1.185 175.789 174.600 0.007 0.000 1.050 273 S CA -0.012 58.263 58.200 0.124 0.000 0.928 273 S CB 0.018 63.354 63.200 0.226 0.000 0.803 273 S HN 0.258 nan 8.310 nan 0.000 0.506 274 R N 1.596 122.069 120.500 -0.045 0.000 3.157 274 R HA -0.082 4.260 4.340 0.004 0.000 0.259 274 R C -1.407 174.689 176.300 -0.340 0.000 1.018 274 R CA 0.468 56.479 56.100 -0.148 0.000 0.678 274 R CB -2.257 27.954 30.300 -0.147 0.000 1.225 274 R HN 0.497 nan 8.270 nan 0.000 0.408 275 H N -1.210 117.869 119.070 0.016 0.000 2.717 275 H HA 0.294 4.852 4.556 0.003 0.000 0.366 275 H C 0.937 176.274 175.328 0.016 0.000 1.132 275 H CA -0.346 55.715 56.048 0.022 0.000 1.180 275 H CB 1.841 31.614 29.762 0.019 0.000 1.678 275 H HN -0.026 nan 8.280 nan 0.000 0.537 276 V N 1.031 121.039 119.914 0.157 0.000 2.788 276 V HA 0.038 4.160 4.120 0.004 0.000 0.251 276 V C 1.648 177.786 176.094 0.074 0.000 1.068 276 V CA 1.063 63.426 62.300 0.106 0.000 1.090 276 V CB -0.483 31.434 31.823 0.157 0.000 0.710 276 V HN 1.129 nan 8.190 nan 0.000 0.467 277 G N 0.589 109.436 108.800 0.080 0.000 2.249 277 G HA2 -0.297 3.666 3.960 0.004 0.000 0.273 277 G HA3 -0.297 3.666 3.960 0.004 0.000 0.273 277 G C 0.731 175.641 174.900 0.017 0.000 1.036 277 G CA 0.723 45.843 45.100 0.033 0.000 0.824 277 G HN 0.408 nan 8.290 nan 0.000 0.504 278 L N 0.279 121.517 121.223 0.026 0.000 2.051 278 L HA -0.216 4.127 4.340 0.004 0.000 0.214 278 L C 3.022 179.879 176.870 -0.021 0.000 1.076 278 L CA 2.558 57.391 54.840 -0.012 0.000 0.758 278 L CB -0.411 41.620 42.059 -0.046 0.000 0.890 278 L HN 0.687 nan 8.230 nan 0.000 0.433 279 D N 0.837 121.229 120.400 -0.013 0.000 2.182 279 D HA -0.227 4.415 4.640 0.004 0.000 0.201 279 D C 1.485 177.774 176.300 -0.019 0.000 0.986 279 D CA 1.522 55.512 54.000 -0.018 0.000 0.847 279 D CB -0.386 40.406 40.800 -0.014 0.000 0.942 279 D HN 0.635 nan 8.370 nan 0.000 0.467 280 I N -2.494 118.065 120.570 -0.018 0.000 3.805 280 I HA 0.283 4.455 4.170 0.004 0.000 0.337 280 I C 0.279 176.385 176.117 -0.019 0.000 1.539 280 I CA -0.943 60.345 61.300 -0.019 0.000 1.176 280 I CB -0.144 37.843 38.000 -0.022 0.000 1.248 280 I HN -0.277 nan 8.210 nan 0.000 0.437 281 K N 2.185 122.573 120.400 -0.019 0.000 2.379 281 K HA 0.322 4.644 4.320 0.004 0.000 0.284 281 K C 1.194 177.783 176.600 -0.018 0.000 1.044 281 K CA 1.014 57.289 56.287 -0.020 0.000 0.974 281 K CB 0.439 32.927 32.500 -0.021 0.000 0.962 281 K HN 0.592 nan 8.250 nan 0.000 0.474 282 G N 3.276 112.065 108.800 -0.018 0.000 2.179 282 G HA2 -0.287 3.675 3.960 0.004 0.000 0.260 282 G HA3 -0.287 3.675 3.960 0.004 0.000 0.260 282 G C 0.576 175.469 174.900 -0.012 0.000 0.977 282 G CA 0.486 45.577 45.100 -0.015 0.000 0.641 282 G HN 0.741 nan 8.290 nan 0.000 0.533 283 Q N -0.470 119.322 119.800 -0.013 0.000 2.392 283 Q HA 0.144 4.486 4.340 0.004 0.000 0.203 283 Q C 1.491 177.486 176.000 -0.008 0.000 0.917 283 Q CA 0.303 56.100 55.803 -0.011 0.000 0.939 283 Q CB 0.179 28.909 28.738 -0.013 0.000 1.063 283 Q HN 0.465 nan 8.270 nan 0.000 0.516 284 N N 0.282 118.977 118.700 -0.008 0.000 2.714 284 N HA -0.168 4.575 4.740 0.004 0.000 0.250 284 N C 0.386 175.894 175.510 -0.002 0.000 1.117 284 N CA 0.906 53.955 53.050 -0.002 0.000 0.719 284 N CB -1.175 37.315 38.487 0.005 0.000 1.081 284 N HN 0.328 nan 8.380 nan 0.000 0.557 285 V N -3.060 116.846 119.914 -0.013 0.000 3.471 285 V HA 0.593 4.715 4.120 0.004 0.000 0.258 285 V C 1.235 177.308 176.094 -0.036 0.000 1.192 285 V CA 0.771 63.059 62.300 -0.020 0.000 1.116 285 V CB 0.020 31.830 31.823 -0.023 0.000 0.792 285 V HN 0.475 nan 8.190 nan 0.000 0.459 286 A N 2.184 124.983 122.820 -0.035 0.000 2.448 286 A HA 0.350 4.672 4.320 0.004 0.000 0.239 286 A C 0.290 177.831 177.584 -0.072 0.000 1.080 286 A CA 0.433 52.441 52.037 -0.048 0.000 0.779 286 A CB -0.183 18.794 19.000 -0.038 0.000 1.026 286 A HN 0.634 nan 8.150 nan 0.000 0.499 287 N N 0.485 119.127 118.700 -0.097 0.000 2.424 287 N HA 0.464 5.206 4.740 0.004 0.000 0.271 287 N C -2.460 172.995 175.510 -0.092 0.000 0.985 287 N CA -2.284 50.670 53.050 -0.161 0.000 0.921 287 N CB 1.718 40.079 38.487 -0.210 0.000 1.149 287 N HN 0.176 nan 8.380 nan 0.000 0.492 288 P HA 0.183 nan 4.420 nan 0.000 0.261 288 P C 0.744 178.084 177.300 0.067 0.000 1.268 288 P CA 0.135 63.254 63.100 0.032 0.000 0.833 288 P CB 0.396 32.155 31.700 0.098 0.000 1.231 289 T N 0.274 114.862 114.554 0.056 0.000 2.653 289 T HA -0.239 4.113 4.350 0.004 0.000 0.268 289 T C 1.898 176.618 174.700 0.033 0.000 1.035 289 T CA 2.110 64.261 62.100 0.085 0.000 1.154 289 T CB -0.878 67.992 68.868 0.004 0.000 0.862 289 T HN 0.113 nan 8.240 nan 0.000 0.441 290 A N 1.624 124.442 122.820 -0.003 0.000 1.859 290 A HA -0.212 4.111 4.320 0.004 0.000 0.218 290 A C 2.295 179.871 177.584 -0.013 0.000 1.209 290 A CA 2.446 54.476 52.037 -0.012 0.000 0.639 290 A CB -0.941 18.048 19.000 -0.018 0.000 0.835 290 A HN 0.407 nan 8.150 nan 0.000 0.450 291 M N 0.061 119.644 119.600 -0.028 0.000 2.082 291 M HA -0.128 4.354 4.480 0.004 0.000 0.258 291 M C 1.901 178.172 176.300 -0.048 0.000 1.069 291 M CA 1.754 57.020 55.300 -0.057 0.000 1.102 291 M CB -0.775 31.771 32.600 -0.090 0.000 1.336 291 M HN 0.452 nan 8.290 nan 0.000 0.404 292 I N -0.992 119.570 120.570 -0.013 0.000 2.179 292 I HA -0.334 3.838 4.170 0.004 0.000 0.242 292 I C 2.260 178.404 176.117 0.045 0.000 1.088 292 I CA 1.163 62.471 61.300 0.013 0.000 1.357 292 I CB -0.655 37.382 38.000 0.063 0.000 1.051 292 I HN 0.294 nan 8.210 nan 0.000 0.409 293 L N 0.517 121.772 121.223 0.055 0.000 2.083 293 L HA -0.181 4.161 4.340 0.004 0.000 0.209 293 L C 2.764 179.667 176.870 0.055 0.000 1.083 293 L CA 1.879 56.764 54.840 0.075 0.000 0.752 293 L CB -0.600 41.505 42.059 0.077 0.000 0.899 293 L HN 0.400 nan 8.230 nan 0.000 0.433 294 S N -1.536 114.183 115.700 0.032 0.000 2.428 294 S HA -0.141 4.331 4.470 0.004 0.000 0.230 294 S C 2.098 176.689 174.600 -0.015 0.000 1.014 294 S CA 0.930 59.158 58.200 0.047 0.000 0.957 294 S CB -0.212 63.022 63.200 0.056 0.000 0.784 294 S HN 0.464 nan 8.310 nan 0.000 0.499 295 S N 2.653 118.335 115.700 -0.031 0.000 2.382 295 S HA -0.184 4.288 4.470 0.004 0.000 0.228 295 S C 2.178 176.784 174.600 0.011 0.000 1.027 295 S CA 2.010 60.179 58.200 -0.051 0.000 0.991 295 S CB -1.351 61.796 63.200 -0.089 0.000 0.823 295 S HN 0.798 nan 8.310 nan 0.000 0.469 296 T N 0.549 115.136 114.554 0.056 0.000 2.821 296 T HA 0.052 4.404 4.350 0.004 0.000 0.267 296 T C 1.929 176.626 174.700 -0.005 0.000 1.046 296 T CA 1.186 63.329 62.100 0.071 0.000 1.139 296 T CB -0.783 68.144 68.868 0.099 0.000 0.871 296 T HN 0.413 nan 8.240 nan 0.000 0.454 297 L N 0.088 121.289 121.223 -0.036 0.000 2.079 297 L HA -0.064 4.279 4.340 0.004 0.000 0.210 297 L C 2.949 179.634 176.870 -0.309 0.000 1.081 297 L CA 2.146 56.973 54.840 -0.022 0.000 0.752 297 L CB -0.531 41.612 42.059 0.140 0.000 0.896 297 L HN 0.427 nan 8.230 nan 0.000 0.433 298 M N -0.402 118.698 119.600 -0.834 0.000 2.132 298 M HA -0.202 4.280 4.480 0.004 0.000 0.263 298 M C 2.207 178.287 176.300 -0.368 0.000 1.065 298 M CA 1.653 56.214 55.300 -1.232 0.000 1.122 298 M CB 0.033 31.980 32.600 -1.090 0.000 1.365 298 M HN 0.160 nan 8.290 nan 0.000 0.411 299 L N 0.614 121.732 121.223 -0.175 0.000 1.970 299 L HA -0.278 4.064 4.340 0.004 0.000 0.212 299 L C 2.317 179.166 176.870 -0.034 0.000 1.071 299 L CA 1.434 56.220 54.840 -0.089 0.000 0.751 299 L CB -1.402 40.643 42.059 -0.024 0.000 0.889 299 L HN 0.380 nan 8.230 nan 0.000 0.432 300 N N -0.742 117.972 118.700 0.022 0.000 2.132 300 N HA -0.277 4.465 4.740 0.004 0.000 0.191 300 N C 1.808 177.384 175.510 0.110 0.000 1.015 300 N CA 1.871 54.968 53.050 0.078 0.000 0.864 300 N CB -0.435 38.128 38.487 0.127 0.000 1.006 300 N HN 0.456 nan 8.380 nan 0.000 0.430 301 H N 1.220 120.318 119.070 0.045 0.000 2.253 301 H HA -0.044 4.514 4.556 0.003 0.000 0.299 301 H C 1.204 176.557 175.328 0.043 0.000 1.064 301 H CA 1.496 57.628 56.048 0.140 0.000 1.264 301 H CB -0.340 29.616 29.762 0.323 0.000 1.371 301 H HN 0.073 nan 8.280 nan 0.000 0.493 302 L N -0.666 120.524 121.223 -0.055 0.000 2.798 302 L HA 0.332 4.674 4.340 0.004 0.000 0.254 302 L C 1.698 178.452 176.870 -0.192 0.000 1.176 302 L CA 0.781 55.453 54.840 -0.279 0.000 0.991 302 L CB -1.022 40.595 42.059 -0.737 0.000 1.225 302 L HN 0.575 nan 8.230 nan 0.000 0.420 303 G N -1.295 107.467 108.800 -0.065 0.000 2.234 303 G HA2 -0.333 3.629 3.960 0.004 0.000 0.260 303 G HA3 -0.333 3.629 3.960 0.004 0.000 0.260 303 G C 0.834 175.764 174.900 0.051 0.000 0.987 303 G CA 0.601 45.710 45.100 0.015 0.000 0.625 303 G HN 0.420 nan 8.290 nan 0.000 0.532 304 L N 0.426 121.673 121.223 0.041 0.000 1.886 304 L HA -0.102 4.240 4.340 0.004 0.000 0.226 304 L C 2.353 179.286 176.870 0.105 0.000 1.091 304 L CA 2.888 57.800 54.840 0.120 0.000 0.799 304 L CB -0.732 41.384 42.059 0.094 0.000 0.889 304 L HN 0.904 nan 8.230 nan 0.000 0.429 305 N N -1.567 117.192 118.700 0.099 0.000 2.946 305 N HA -0.302 4.440 4.740 0.004 0.000 0.223 305 N C 0.697 176.229 175.510 0.037 0.000 0.850 305 N CA 1.823 54.913 53.050 0.066 0.000 1.057 305 N CB -1.408 37.108 38.487 0.049 0.000 1.020 305 N HN 0.590 nan 8.380 nan 0.000 0.616 306 E N -0.488 119.715 120.200 0.004 0.000 2.047 306 E HA -0.018 4.334 4.350 0.004 0.000 0.191 306 E C 1.515 178.053 176.600 -0.104 0.000 0.987 306 E CA 1.887 58.231 56.400 -0.093 0.000 0.799 306 E CB -0.527 29.052 29.700 -0.201 0.000 0.752 306 E HN 0.640 nan 8.360 nan 0.000 0.449 307 Y N 1.005 121.272 120.300 -0.055 0.000 2.128 307 Y HA -0.242 4.310 4.550 0.003 0.000 0.284 307 Y C 2.468 178.341 175.900 -0.045 0.000 1.154 307 Y CA 1.078 59.133 58.100 -0.076 0.000 1.149 307 Y CB -0.543 37.827 38.460 -0.150 0.000 0.976 307 Y HN 0.086 nan 8.280 nan 0.000 0.505 308 A N -0.318 122.586 122.820 0.139 0.000 1.845 308 A HA -0.222 4.100 4.320 0.004 0.000 0.215 308 A C 2.284 179.908 177.584 0.067 0.000 1.195 308 A CA 2.379 54.474 52.037 0.095 0.000 0.616 308 A CB -1.406 17.638 19.000 0.074 0.000 0.832 308 A HN 0.404 nan 8.150 nan 0.000 0.443 309 T N -0.728 113.850 114.554 0.040 0.000 2.685 309 T HA -0.223 4.130 4.350 0.004 0.000 0.268 309 T C 2.014 176.722 174.700 0.013 0.000 1.034 309 T CA 1.863 63.972 62.100 0.014 0.000 1.149 309 T CB -0.265 68.600 68.868 -0.004 0.000 0.860 309 T HN 0.508 nan 8.240 nan 0.000 0.449 310 R N 0.539 121.047 120.500 0.014 0.000 2.107 310 R HA -0.011 4.331 4.340 0.004 0.000 0.223 310 R C 2.574 178.901 176.300 0.045 0.000 1.138 310 R CA 1.842 57.950 56.100 0.014 0.000 0.900 310 R CB -0.553 29.746 30.300 -0.002 0.000 0.814 310 R HN 0.543 nan 8.270 nan 0.000 0.437 311 I N 0.336 120.953 120.570 0.079 0.000 3.010 311 I HA -0.147 4.025 4.170 0.004 0.000 0.271 311 I C 1.843 178.023 176.117 0.105 0.000 1.293 311 I CA 1.769 63.125 61.300 0.094 0.000 1.452 311 I CB -0.170 37.912 38.000 0.137 0.000 1.082 311 I HN 0.269 nan 8.210 nan 0.000 0.484 312 S N 1.396 117.160 115.700 0.106 0.000 2.371 312 S HA -0.085 4.387 4.470 0.004 0.000 0.221 312 S C 1.984 176.687 174.600 0.172 0.000 1.036 312 S CA 0.513 58.806 58.200 0.155 0.000 0.965 312 S CB -0.370 62.894 63.200 0.107 0.000 0.845 312 S HN 0.519 nan 8.310 nan 0.000 0.475 313 K N 1.526 121.968 120.400 0.071 0.000 2.113 313 K HA -0.047 4.275 4.320 0.004 0.000 0.208 313 K C 2.487 179.141 176.600 0.089 0.000 1.047 313 K CA 1.247 57.570 56.287 0.059 0.000 0.928 313 K CB -0.630 31.880 32.500 0.017 0.000 0.716 313 K HN 0.533 nan 8.250 nan 0.000 0.446 314 A N 1.121 123.979 122.820 0.063 0.000 1.841 314 A HA -0.180 4.142 4.320 0.004 0.000 0.216 314 A C 2.332 179.925 177.584 0.015 0.000 1.199 314 A CA 2.077 54.128 52.037 0.024 0.000 0.621 314 A CB -1.058 17.944 19.000 0.003 0.000 0.835 314 A HN 0.231 nan 8.150 nan 0.000 0.445 315 V N -0.707 119.230 119.914 0.038 0.000 2.407 315 V HA -0.265 3.857 4.120 0.004 0.000 0.248 315 V C 2.191 178.337 176.094 0.086 0.000 1.055 315 V CA 2.961 65.275 62.300 0.023 0.000 1.049 315 V CB -1.086 30.778 31.823 0.069 0.000 0.662 315 V HN 0.699 nan 8.190 nan 0.000 0.455 316 H N 0.432 119.539 119.070 0.062 0.000 2.319 316 H HA -0.143 4.415 4.556 0.003 0.000 0.299 316 H C 2.354 177.720 175.328 0.063 0.000 1.092 316 H CA 2.538 58.628 56.048 0.070 0.000 1.302 316 H CB -0.082 29.713 29.762 0.055 0.000 1.373 316 H HN 0.662 nan 8.280 nan 0.000 0.497 317 E N -0.400 119.896 120.200 0.161 0.000 2.047 317 E HA -0.172 4.181 4.350 0.004 0.000 0.191 317 E C 1.911 178.554 176.600 0.072 0.000 0.987 317 E CA 1.543 58.001 56.400 0.096 0.000 0.799 317 E CB 0.053 29.791 29.700 0.064 0.000 0.752 317 E HN 0.381 nan 8.360 nan 0.000 0.449 318 T N 2.014 116.594 114.554 0.042 0.000 2.624 318 T HA -0.229 4.123 4.350 0.004 0.000 0.268 318 T C 1.958 176.739 174.700 0.134 0.000 1.041 318 T CA 1.898 64.013 62.100 0.026 0.000 1.159 318 T CB -0.414 68.373 68.868 -0.136 0.000 0.863 318 T HN 0.483 nan 8.240 nan 0.000 0.434 319 I N -0.010 120.668 120.570 0.181 0.000 2.500 319 I HA 0.109 4.281 4.170 0.004 0.000 0.252 319 I C 2.589 178.770 176.117 0.107 0.000 1.142 319 I CA 1.190 62.604 61.300 0.190 0.000 1.451 319 I CB -0.465 37.629 38.000 0.158 0.000 1.093 319 I HN 0.156 nan 8.210 nan 0.000 0.430 320 A N 0.966 123.840 122.820 0.090 0.000 1.940 320 A HA -0.152 4.170 4.320 0.004 0.000 0.219 320 A C 1.626 179.254 177.584 0.073 0.000 1.176 320 A CA 1.197 53.280 52.037 0.077 0.000 0.631 320 A CB -0.767 18.283 19.000 0.083 0.000 0.814 320 A HN 0.642 nan 8.150 nan 0.000 0.446 321 E N 0.652 120.900 120.200 0.080 0.000 1.842 321 E HA 0.330 4.682 4.350 0.004 0.000 0.278 321 E C 1.394 178.047 176.600 0.089 0.000 1.171 321 E CA -0.031 56.414 56.400 0.076 0.000 1.127 321 E CB -0.546 29.198 29.700 0.073 0.000 1.100 321 E HN 0.570 nan 8.360 nan 0.000 0.456 322 G N 3.597 112.441 108.800 0.073 0.000 2.557 322 G HA2 -0.386 3.576 3.960 0.004 0.000 0.734 322 G HA3 -0.386 3.576 3.960 0.004 0.000 0.734 322 G C 0.170 175.125 174.900 0.091 0.000 1.327 322 G CA 0.274 45.414 45.100 0.068 0.000 0.910 322 G HN 0.426 nan 8.290 nan 0.000 0.553 323 K N -0.568 119.877 120.400 0.074 0.000 2.344 323 K HA 0.408 4.730 4.320 0.004 0.000 0.260 323 K C 0.901 177.601 176.600 0.167 0.000 0.988 323 K CA 1.092 57.425 56.287 0.076 0.000 0.909 323 K CB -0.023 32.488 32.500 0.017 0.000 0.968 323 K HN 0.886 nan 8.250 nan 0.000 0.505 324 H N -3.005 116.108 119.070 0.071 0.000 3.615 324 H HA -0.173 4.385 4.556 0.003 0.000 0.166 324 H C -0.276 175.168 175.328 0.194 0.000 0.882 324 H CA 0.684 56.795 56.048 0.104 0.000 1.228 324 H CB -0.524 29.289 29.762 0.084 0.000 0.936 324 H HN 0.647 nan 8.280 nan 0.000 0.421 325 T N -0.025 114.696 114.554 0.278 0.000 2.874 325 T HA 0.318 4.670 4.350 0.004 0.000 0.281 325 T C 0.504 175.225 174.700 0.034 0.000 0.994 325 T CA 0.475 62.694 62.100 0.198 0.000 1.015 325 T CB 1.386 70.312 68.868 0.096 0.000 1.028 325 T HN 0.294 nan 8.240 nan 0.000 0.523 326 T N 1.458 115.885 114.554 -0.212 0.000 2.849 326 T HA 0.240 4.592 4.350 0.004 0.000 0.284 326 T C 1.604 176.226 174.700 -0.130 0.000 1.004 326 T CA -0.473 61.512 62.100 -0.192 0.000 1.021 326 T CB 0.633 69.284 68.868 -0.362 0.000 1.013 326 T HN 0.685 nan 8.240 nan 0.000 0.527 327 R N 1.443 121.892 120.500 -0.085 0.000 2.136 327 R HA -0.186 4.156 4.340 0.004 0.000 0.242 327 R C 1.694 177.954 176.300 -0.066 0.000 1.131 327 R CA 2.891 58.955 56.100 -0.059 0.000 0.937 327 R CB -0.993 29.279 30.300 -0.047 0.000 0.863 327 R HN 0.936 nan 8.270 nan 0.000 0.435 328 D N -0.219 120.131 120.400 -0.084 0.000 2.310 328 D HA -0.147 4.495 4.640 0.004 0.000 0.212 328 D C 1.945 178.202 176.300 -0.072 0.000 0.965 328 D CA 1.014 54.970 54.000 -0.075 0.000 0.879 328 D CB -0.207 40.544 40.800 -0.082 0.000 0.921 328 D HN 0.469 nan 8.370 nan 0.000 0.510 329 I N -0.027 120.490 120.570 -0.089 0.000 3.226 329 I HA 0.147 4.319 4.170 0.004 0.000 0.277 329 I C 1.698 177.790 176.117 -0.042 0.000 1.243 329 I CA 0.795 62.052 61.300 -0.071 0.000 1.459 329 I CB 0.282 38.224 38.000 -0.097 0.000 1.093 329 I HN 0.244 nan 8.210 nan 0.000 0.453 330 G N 0.634 109.410 108.800 -0.040 0.000 2.173 330 G HA2 -0.110 3.852 3.960 0.004 0.000 0.142 330 G HA3 -0.110 3.852 3.960 0.004 0.000 0.142 330 G C 0.362 175.253 174.900 -0.014 0.000 1.019 330 G CA -0.382 44.705 45.100 -0.022 0.000 0.699 330 G HN 0.505 nan 8.290 nan 0.000 0.495 331 G N -0.277 108.512 108.800 -0.019 0.000 2.583 331 G HA2 0.667 4.629 3.960 0.004 0.000 0.280 331 G HA3 0.667 4.629 3.960 0.004 0.000 0.280 331 G C 0.894 175.792 174.900 -0.004 0.000 1.376 331 G CA 0.781 45.882 45.100 0.000 0.000 1.043 331 G HN 1.215 nan 8.290 nan 0.000 0.538 332 S N -1.692 114.014 115.700 0.010 0.000 2.847 332 S HA 0.328 4.800 4.470 0.004 0.000 0.254 332 S C 0.537 175.150 174.600 0.022 0.000 1.039 332 S CA -0.196 58.007 58.200 0.005 0.000 1.113 332 S CB 0.388 63.586 63.200 -0.002 0.000 1.092 332 S HN 0.356 nan 8.310 nan 0.000 0.620 333 S N 3.158 118.890 115.700 0.053 0.000 2.603 333 S HA 0.595 5.068 4.470 0.004 0.000 0.268 333 S C 0.552 175.195 174.600 0.072 0.000 1.317 333 S CA -0.342 57.919 58.200 0.101 0.000 1.012 333 S CB 1.090 64.423 63.200 0.221 0.000 0.926 333 S HN 0.712 nan 8.310 nan 0.000 0.539 334 S N 1.273 117.024 115.700 0.084 0.000 2.693 334 S HA 0.258 4.731 4.470 0.004 0.000 0.276 334 S C 1.328 175.982 174.600 0.090 0.000 1.192 334 S CA -0.512 57.724 58.200 0.059 0.000 0.994 334 S CB 0.635 63.864 63.200 0.048 0.000 1.012 334 S HN 0.617 nan 8.310 nan 0.000 0.550 335 T N 1.511 116.100 114.554 0.060 0.000 2.653 335 T HA -0.158 4.194 4.350 0.004 0.000 0.268 335 T C 1.844 176.613 174.700 0.116 0.000 1.035 335 T CA 2.293 64.444 62.100 0.086 0.000 1.154 335 T CB -1.180 67.710 68.868 0.038 0.000 0.862 335 T HN 0.764 nan 8.240 nan 0.000 0.441 336 T N 1.835 116.433 114.554 0.074 0.000 2.665 336 T HA -0.156 4.196 4.350 0.004 0.000 0.268 336 T C 1.759 176.503 174.700 0.073 0.000 1.035 336 T CA 1.649 63.785 62.100 0.060 0.000 1.151 336 T CB -0.574 68.321 68.868 0.044 0.000 0.862 336 T HN 0.414 nan 8.240 nan 0.000 0.438 337 D N 0.113 120.577 120.400 0.106 0.000 2.117 337 D HA -0.022 4.620 4.640 0.004 0.000 0.198 337 D C 1.737 178.089 176.300 0.086 0.000 0.982 337 D CA 0.649 54.721 54.000 0.121 0.000 0.828 337 D CB -0.544 40.377 40.800 0.202 0.000 0.967 337 D HN 0.356 nan 8.370 nan 0.000 0.464 338 F N 2.025 121.974 119.950 -0.003 0.000 2.095 338 F HA -0.227 4.302 4.527 0.004 0.000 0.298 338 F C 2.308 178.076 175.800 -0.055 0.000 1.104 338 F CA 1.467 59.446 58.000 -0.035 0.000 1.232 338 F CB -0.617 38.377 39.000 -0.009 0.000 0.987 338 F HN -0.142 nan 8.300 nan 0.000 0.475 339 T N 0.961 115.503 114.554 -0.020 0.000 2.635 339 T HA -0.243 4.109 4.350 0.004 0.000 0.267 339 T C 1.658 176.262 174.700 -0.160 0.000 1.040 339 T CA 1.827 63.864 62.100 -0.104 0.000 1.156 339 T CB -0.445 68.422 68.868 -0.002 0.000 0.863 339 T HN 0.271 nan 8.240 nan 0.000 0.430 340 N N 0.791 119.423 118.700 -0.112 0.000 2.381 340 N HA -0.046 4.696 4.740 0.004 0.000 0.182 340 N C 1.848 177.251 175.510 -0.178 0.000 1.025 340 N CA 0.540 53.527 53.050 -0.106 0.000 0.888 340 N CB -0.232 38.223 38.487 -0.053 0.000 0.965 340 N HN 0.349 nan 8.380 nan 0.000 0.438 341 E N 0.909 120.929 120.200 -0.300 0.000 2.106 341 E HA -0.035 4.317 4.350 0.004 0.000 0.192 341 E C 1.973 178.404 176.600 -0.282 0.000 0.984 341 E CA 0.326 56.508 56.400 -0.363 0.000 0.806 341 E CB 0.066 29.443 29.700 -0.539 0.000 0.750 341 E HN 0.307 nan 8.360 nan 0.000 0.458 342 I N 1.265 121.633 120.570 -0.337 0.000 2.163 342 I HA -0.261 3.911 4.170 0.004 0.000 0.240 342 I C 2.704 178.745 176.117 -0.128 0.000 1.081 342 I CA 0.920 62.070 61.300 -0.251 0.000 1.353 342 I CB -1.453 36.376 38.000 -0.286 0.000 1.054 342 I HN 0.114 nan 8.210 nan 0.000 0.407 343 I N 0.863 121.371 120.570 -0.102 0.000 2.335 343 I HA -0.257 3.915 4.170 0.004 0.000 0.251 343 I C 2.212 178.304 176.117 -0.043 0.000 1.129 343 I CA 1.978 63.252 61.300 -0.043 0.000 1.402 343 I CB -1.072 36.915 38.000 -0.021 0.000 1.069 343 I HN 0.169 nan 8.210 nan 0.000 0.424 344 N N 1.561 120.219 118.700 -0.070 0.000 2.062 344 N HA -0.173 4.570 4.740 0.004 0.000 0.191 344 N C 1.779 177.262 175.510 -0.045 0.000 1.042 344 N CA 1.787 54.804 53.050 -0.054 0.000 0.845 344 N CB -0.237 38.207 38.487 -0.071 0.000 1.024 344 N HN 0.358 nan 8.380 nan 0.000 0.424 345 K N -0.372 119.990 120.400 -0.062 0.000 2.152 345 K HA -0.134 4.188 4.320 0.004 0.000 0.206 345 K C 1.681 178.266 176.600 -0.025 0.000 1.048 345 K CA 0.769 57.031 56.287 -0.041 0.000 0.933 345 K CB -0.252 32.217 32.500 -0.052 0.000 0.721 345 K HN 0.190 nan 8.250 nan 0.000 0.447 346 L N 1.196 122.404 121.223 -0.026 0.000 2.141 346 L HA -0.107 4.235 4.340 0.004 0.000 0.209 346 L C 2.127 178.995 176.870 -0.004 0.000 1.094 346 L CA 1.664 56.500 54.840 -0.008 0.000 0.763 346 L CB -0.643 41.418 42.059 0.003 0.000 0.908 346 L HN 0.125 nan 8.230 nan 0.000 0.437 347 S N -2.793 112.903 115.700 -0.007 0.000 2.603 347 S HA -0.050 4.422 4.470 0.004 0.000 0.229 347 S C 1.246 175.843 174.600 -0.005 0.000 0.972 347 S CA 0.730 58.929 58.200 -0.002 0.000 0.935 347 S CB -0.875 62.324 63.200 -0.002 0.000 0.769 347 S HN 0.570 nan 8.310 nan 0.000 0.536 348 T N -1.868 112.682 114.554 -0.007 0.000 3.337 348 T HA 0.470 4.822 4.350 0.004 0.000 0.299 348 T C 0.205 174.900 174.700 -0.008 0.000 0.998 348 T CA -0.622 61.474 62.100 -0.007 0.000 0.948 348 T CB -0.228 68.636 68.868 -0.005 0.000 1.170 348 T HN 0.203 nan 8.240 nan 0.000 0.508 349 M N 0.000 119.593 119.600 -0.011 0.000 2.572 349 M HA 0.000 4.482 4.480 0.004 0.000 0.227 349 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 349 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411